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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 10:14:00 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/F2/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3 3 3 3 3
3 3 3 3 3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
N2/Scan
Dalton Run w/o symmetry
AtomTypes=1 Charge=0 Cartesian
Charge=9.0 Atoms=2
F 0.0000000 0.0000000000 0.000
F 0.00000000 0.0000000000 3.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: N2/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 2
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: D(oo,h)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.50000000 Isotope 1
The following elements were found: X Y Z
SYMGRP: Point group information
-------------------------------
@ Full point group is: D(oo,h)
@ Represented as: D2h
@ * The irrep name for each symmetry: 1: Ag 2: B3u 3: B2u 4: B1g 5: B1u 6: B2g 7: B3g 8: Au
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
Reflection in the xy-plane
* Group multiplication table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
E | E C2z C2y C2x i Oxy Oxz Oyz
C2z | C2z E C2x C2y Oxy i Oyz Oxz
C2y | C2y C2x E C2z Oxz Oyz i Oxy
C2x | C2x C2y C2z E Oyz Oxz Oxy i
i | i Oxy Oxz Oyz E C2z C2y C2x
Oxy | Oxy i Oyz Oxz C2z E C2x C2y
Oxz | Oxz Oyz i Oxy C2y C2x E C2z
Oyz | Oyz Oxz Oxy i C2x C2y C2z E
* Character table
| E C2z C2y C2x i Oxy Oxz Oyz
-----+----------------------------------------
Ag | 1 1 1 1 1 1 1 1
B3u | 1 -1 -1 1 -1 1 1 -1
B2u | 1 -1 1 -1 -1 1 -1 1
B1g | 1 1 -1 -1 1 1 -1 -1
B1u | 1 1 -1 -1 -1 -1 1 1
B2g | 1 -1 1 -1 1 -1 1 -1
B3g | 1 -1 -1 1 1 -1 -1 1
Au | 1 1 1 1 -1 -1 -1 -1
* Direct product table
| Ag B3u B2u B1g B1u B2g B3g Au
-----+----------------------------------------
Ag | Ag B3u B2u B1g B1u B2g B3g Au
B3u | B3u Ag B1g B2u B2g B1u Au B3g
B2u | B2u B1g Ag B3u B3g Au B1u B2g
B1g | B1g B2u B3u Ag Au B3g B2g B1u
B1u | B1u B2g B3g Au Ag B3u B2u B1g
B2g | B2g B1u Au B3g B3u Ag B1g B2u
B3g | B3g Au B1u B2g B2u B1g Ag B3u
Au | Au B3g B2g B1u B1g B2u B3u Ag
Isotopic Masses
---------------
F _1 18.998403
F _2 18.998403
Total mass: 37.996806 amu
Natural abundance: 100.000 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 1
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
F 2 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 18.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
F / 1 : 1 x 0.0000000000 2 y 0.0000000000 3 z 1.5000000000
F / 2 : 4 x 0.0000000000 5 y 0.0000000000 6 z -1.5000000000
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 1 1 1 0 1 1 1 0
Symmetry Ag ( 1)
1 F z [ 3 - 6 ]/2
Symmetry B3u ( 2)
2 F x [ 1 + 4 ]/2
Symmetry B2u ( 3)
3 F y [ 2 + 5 ]/2
Symmetry B1u ( 5)
4 F z [ 3 + 6 ]/2
Symmetry B2g ( 6)
5 F x [ 1 - 4 ]/2
Symmetry B3g ( 7)
6 F y [ 2 - 5 ]/2
Interatomic separations (in Angstrom):
--------------------------------------
F _1 F _2
------ ------
F _1: 0.000000
F _2: 1.587532 0.000000
Max interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
between atoms 2 and 1, "F _2" and "F _1".
Min YX interatomic separation is 1.5875 Angstrom ( 3.0000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.940426 0.000000 1.000000 0.000000
IC 23.940426 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21109.86 MHz ( 0.704149 cm-1)
@ Nuclear repulsion energy : 27.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 8 8 3 16 8 8 3
Symmetry Ag ( 1)
1 F s 1 + 2
2 F s 3 + 4
3 F s 5 + 6
4 F s 7 + 8
5 F pz 13 - 14
6 F pz 19 - 20
7 F pz 25 - 26
8 F dxx 27 + 28
9 F dyy 33 + 34
10 F dzz 37 + 38
11 F dxx 39 + 40
12 F dyy 45 + 46
13 F dzz 49 + 50
14 F fxxz 55 - 56
15 F fyyz 65 - 66
16 F fzzz 69 - 70
Symmetry B3u( 2)
17 F px 9 + 10
18 F px 15 + 16
19 F px 21 + 22
20 F dxz 31 - 32
21 F dxz 43 - 44
22 F fxxx 51 + 52
23 F fxyy 57 + 58
24 F fxzz 61 + 62
Symmetry B2u( 3)
25 F py 11 + 12
26 F py 17 + 18
27 F py 23 + 24
28 F dyz 35 - 36
29 F dyz 47 - 48
30 F fxxy 53 + 54
31 F fyyy 63 + 64
32 F fyzz 67 + 68
Symmetry B1g( 4)
33 F dxy 29 + 30
34 F dxy 41 + 42
35 F fxyz 59 - 60
Symmetry B1u( 5)
36 F s 1 - 2
37 F s 3 - 4
38 F s 5 - 6
39 F s 7 - 8
40 F pz 13 + 14
41 F pz 19 + 20
42 F pz 25 + 26
43 F dxx 27 - 28
44 F dyy 33 - 34
45 F dzz 37 - 38
46 F dxx 39 - 40
47 F dyy 45 - 46
48 F dzz 49 - 50
49 F fxxz 55 + 56
50 F fyyz 65 + 66
51 F fzzz 69 + 70
Symmetry B2g( 6)
52 F px 9 - 10
53 F px 15 - 16
54 F px 21 - 22
55 F dxz 31 + 32
56 F dxz 43 + 44
57 F fxxx 51 - 52
58 F fxyy 57 - 58
59 F fxzz 61 - 62
Symmetry B3g( 7)
60 F py 11 - 12
61 F py 17 - 18
62 F py 23 - 24
63 F dyz 35 + 36
64 F dyz 47 + 48
65 F fxxy 53 - 54
66 F fyyy 63 - 64
67 F fyzz 67 - 68
Symmetry Au ( 8)
68 F dxy 29 - 30
69 F dxy 41 - 42
70 F fxyz 59 + 60
Symmetries of electric field: B3u(2) B2u(3) B1u(5)
Symmetries of magnetic field: B3g(7) B2g(6) B1g(4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
All dipole components are zero by symmetry
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 405067 ( 13.1% )
HERMIT - Megabytes written: 4.644
Time used in TWOINT is 0.38 seconds
Total CPU time used in HERMIT: 0.41 seconds
Total wall time used in HERMIT: 0.12 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3 3 3 3 3
NCCEXCI for triplet: 3 3 3 3 3 3 3 3
*** Output from Huckel module :
Using EWMO model: F
Using EHT model: T
Number of Huckel orbitals each symmetry: 3 1 1 0 3 1 1 0
Huckel EHT eigenvalues for symmetry : 1
-26.384509 -1.713452 -0.797572
Huckel EHT eigenvalues for symmetry : 2
-0.780948
Huckel EHT eigenvalues for symmetry : 3
-0.780948
Huckel EHT eigenvalues for symmetry : 5
-26.383495 -1.489650 -0.601723
Huckel EHT eigenvalues for symmetry : 6
-0.679052
Huckel EHT eigenvalues for symmetry : 7
-0.679052
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 10:14:00 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
N2/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EHT " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 18
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 8 (point group: D2h)
@ Reference state symmetry 1 (irrep name : Ag )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4 5 6 7 8
@ | Ag B3u B2u B1g B1u B2g B3g Au
--- | --- --- --- --- --- --- --- ---
@ Total number of orbitals 70 | 16 8 8 3 16 8 8 3
@ Number of basis functions 70 | 16 8 8 3 16 8 8 3
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 9 | 3 1 1 0 2 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 18 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -198.636219772 1.53D+00 -1.99D+02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002452
@ MULPOP F _1 -0.00; F _2 -0.00;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -198.712588520 3.11D-01 -7.64D-02 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.001876
@ MULPOP F _1 -0.00; F _2 -0.00;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -198.715962703 6.21D-02 -3.37D-03 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002643
@ MULPOP F _1 -0.00; F _2 -0.00;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -198.716282966 1.96D-02 -3.20D-04 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002216
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 5 -198.716304402 4.87D-03 -2.14D-05 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002362
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 6 -198.716305505 5.55D-04 -1.10D-06 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002317
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 7 -198.716305522 4.96D-05 -1.68D-08 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002320
@ MULPOP F _1 -0.00; F _2 -0.00;
-----------------------------------------------------------------------------
@ 8 -198.716305522 2.89D-06 -1.31D-10 3 1 1 0 2 1 1 0
Virial theorem: -V/T = 2.002320
@ MULPOP F _1 0.00; F _2 0.00;
-----------------------------------------------------------------------------
@ 9 -198.716305522 4.66D-07 -6.54D-13 3 1 1 0 2 1 1 0
@ *** DIIS converged in 9 iterations !
@ Converged SCF energy, gradient: -198.716305521784 4.66D-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 -26.44160319 -1.69815258 -0.68962328 0.67927685 0.98599109
2.06763077 2.14286019 3.19768988 3.79659548 7.10597273
7.25279343 8.72005458 8.89018575 9.17489394 13.23789845
22.08618773
2 B3u -0.78204896 0.79949600 1.92401028 3.78329176 7.09335065
7.32920935 8.60940886 8.84471716
3 B2u -0.78204896 0.79949600 1.92401028 3.78329176 7.09335065
7.32920935 8.60940886 8.84471716
4 B1g 2.14286019 7.25279343 8.72005458
5 B1u -26.44143461 -1.53578787 -0.01784864 0.76535453 1.18692611
2.27298326 3.15794789 3.40144988 4.68011363 7.33260015
7.61487847 8.81066301 9.02288785 10.53030813 14.23932780
22.17671016
6 B2g -0.69284876 0.93771531 2.62622812 3.97093251 7.33501119
7.44835043 8.98786867 9.14401413
7 B3g -0.69284876 0.93771531 2.62622812 3.97093251 7.33501119
7.44835043 8.98786867 9.14401413
8 Au 2.27298326 7.33260015 8.81066301
E(LUMO) : -0.01784864 au (symmetry 5)
- E(HOMO) : -0.68962328 au (symmetry 1)
------------------------------------------
gap : 0.67177464 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.165 0.033
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep Ag in D2h )
@ Total charge of molecule: 0
@ Final HF energy: -198.716305521784
@ Nuclear repulsion: 27.000000000000
@ Electronic energy: -225.716305521784
@ Final gradient norm: 0.000000465828
Date and time (Linux) : Wed Oct 9 10:14:00 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (Ag )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0035 0.0056 0.0337 -0.0040 0.0883 0.0000
2 F :s -0.0122 0.6710 0.1409 -0.2255 0.0399 0.5241 0.0000
3 F :s 0.0039 0.0042 -0.0036 -0.5043 0.1071 -0.0832 -0.0000
4 F :s 0.0014 -0.0198 0.0445 2.0770 -0.2361 -0.0659 -0.0000
5 F :pz -0.0014 -0.0455 0.6122 -0.0346 -0.1239 -0.4725 -0.0000
6 F :pz 0.0004 -0.0181 0.0363 -0.1357 -1.0945 0.2087 0.0000
7 F :pz 0.0005 0.0058 0.0151 0.2212 0.9590 0.2809 -0.0000
8 F :dxx 0.0010 0.0005 0.0003 -0.0502 0.0095 -0.0111 0.0046
9 F :dyy 0.0010 0.0005 0.0003 -0.0502 0.0095 -0.0111 -0.0046
10 F :dzz 0.0008 0.0011 -0.0027 -0.0509 0.0102 -0.0186 0.0000
11 F :dxx 0.0017 0.0007 0.0012 -0.3559 0.0515 0.0880 -0.3521
12 F :dyy 0.0017 0.0007 0.0012 -0.3559 0.0515 0.0880 0.3521
13 F :dzz 0.0015 0.0077 -0.0208 -0.3789 0.1594 -0.4151 -0.0000
14 F :fxxz 0.0001 0.0018 -0.0036 0.0112 0.0750 -0.0154 0.0036
15 F :fyyz 0.0001 0.0018 -0.0036 0.0112 0.0750 -0.0154 -0.0036
16 F :fzzz 0.0001 0.0004 0.0000 0.0116 0.0699 -0.0120 -0.0000
Orbital 8 9 10 11 12 13
1 F :s -0.6327 -0.1122 0.0295 0.0000 -0.0000 -0.0670
2 F :s -2.8980 -0.4613 0.1555 0.0000 -0.0000 -0.2539
3 F :s 0.9540 0.1161 -0.0677 -0.0000 0.0000 0.1059
4 F :s -0.7272 -0.0561 0.1390 -0.0000 0.0000 -0.0591
5 F :pz 0.1333 -2.4100 -0.3292 0.0000 -0.0000 0.2040
6 F :pz -0.2706 3.9849 0.4634 -0.0000 -0.0000 -1.0015
7 F :pz 0.0536 0.0994 -0.0161 -0.0000 0.0000 0.1264
8 F :dxx 0.1361 0.0182 -0.0109 -0.0091 -0.4084 -0.2152
9 F :dyy 0.1361 0.0182 -0.0109 0.0091 0.4084 -0.2152
10 F :dzz 0.1313 0.0259 -0.0118 0.0000 -0.0000 0.4897
11 F :dxx 0.8349 0.0165 -0.0676 -0.0025 0.1987 0.1918
12 F :dyy 0.8349 0.0165 -0.0676 0.0025 -0.1987 0.1918
13 F :dzz 0.6472 0.1957 -0.0825 -0.0000 0.0000 -0.1678
14 F :fxxz 0.0193 -0.2922 0.2562 -0.3529 0.0098 0.1210
15 F :fyyz 0.0193 -0.2922 0.2562 0.3529 -0.0098 0.1210
16 F :fzzz 0.0105 -0.2694 -0.1941 -0.0000 0.0000 0.1202
Molecular orbitals for symmetry species 2 (B3u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.6915 -0.2601 0.1359 -2.4446 0.1325 -0.0000 0.0488
2 F :px -0.0033 -0.8437 -0.2654 4.0617 0.0032 0.0000 0.4335
3 F :px -0.0104 0.9052 0.0818 0.2206 -0.0472 0.0000 -0.0945
4 F :dxz -0.0015 -0.0024 -0.0138 0.0096 0.0723 -0.0000 0.7944
5 F :dxz -0.0090 0.0003 0.6704 0.0334 0.0157 0.0000 -0.3566
6 F :fxxx -0.0004 0.0606 0.0227 -0.2979 -0.1322 -0.1443 -0.0643
7 F :fxyy -0.0004 0.0606 0.0227 -0.2979 -0.1322 0.4330 -0.0643
8 F :fxzz 0.0026 0.0577 0.0080 -0.2795 0.4167 0.0000 -0.1356
Orbital 8
1 F :px 0.0447
2 F :px 3.1875
3 F :px -0.4153
4 F :dxz -0.1379
5 F :dxz 0.0724
6 F :fxxx -0.5265
7 F :fxyy -0.5265
8 F :fxzz -0.5682
Molecular orbitals for symmetry species 3 (B2u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.6915 -0.2601 0.1359 -2.4446 0.1325 0.0000 0.0488
2 F :py -0.0033 -0.8437 -0.2654 4.0617 0.0032 -0.0000 0.4335
3 F :py -0.0104 0.9052 0.0818 0.2206 -0.0472 0.0000 -0.0945
4 F :dyz -0.0015 -0.0024 -0.0138 0.0096 0.0723 -0.0000 0.7944
5 F :dyz -0.0090 0.0003 0.6704 0.0334 0.0157 0.0000 -0.3566
6 F :fxxy -0.0004 0.0606 0.0227 -0.2979 -0.1322 0.4330 -0.0643
7 F :fyyy -0.0004 0.0606 0.0227 -0.2979 -0.1322 -0.1443 -0.0643
8 F :fyzz 0.0026 0.0577 0.0080 -0.2795 0.4167 0.0000 -0.1356
Orbital 8
1 F :py 0.0447
2 F :py 3.1875
3 F :py -0.4153
4 F :dyz -0.1379
5 F :dyz 0.0724
6 F :fxxy -0.5265
7 F :fyyy -0.5265
8 F :fyzz -0.5682
Molecular orbitals for symmetry species 4 (B1g)
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0093 0.0183 0.8168
2 F :dxy 0.7041 0.0049 -0.3974
3 F :fxyz -0.0073 0.7058 -0.0196
Molecular orbitals for symmetry species 5 (B1u)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :s 0.7037 -0.0011 0.0016 0.0385 -0.0685 0.0000 -0.1018
2 F :s -0.0122 0.7191 -0.1598 -0.0847 -0.4382 0.0000 -0.3751
3 F :s 0.0040 0.0044 -0.0094 -0.3127 -0.6073 -0.0000 -0.2786
4 F :s 0.0006 0.0051 -0.1005 1.0605 3.9315 0.0000 2.4157
5 F :pz -0.0012 0.0650 0.7274 -0.2259 0.0428 0.0000 -0.8246
6 F :pz 0.0004 -0.0029 -0.0479 -0.6499 0.6385 -0.0000 1.4442
7 F :pz 0.0007 -0.0104 0.2117 0.9385 -1.7907 -0.0000 -1.1111
8 F :dxx 0.0010 0.0011 -0.0021 -0.0349 -0.0438 0.0015 -0.0174
9 F :dyy 0.0010 0.0011 -0.0021 -0.0349 -0.0438 -0.0015 -0.0174
10 F :dzz 0.0008 -0.0002 0.0001 -0.0293 -0.0573 -0.0000 -0.0038
11 F :dxx 0.0018 0.0022 -0.0065 -0.2070 -0.4624 -0.3581 -0.4853
12 F :dyy 0.0018 0.0022 -0.0065 -0.2070 -0.4624 0.3581 -0.4853
13 F :dzz 0.0016 -0.0011 0.0014 -0.2433 -0.4562 -0.0000 0.2930
14 F :fxxz 0.0001 -0.0001 0.0041 0.0437 -0.0395 -0.0015 -0.1098
15 F :fyyz 0.0001 -0.0001 0.0041 0.0437 -0.0395 0.0015 -0.1098
16 F :fzzz 0.0001 0.0003 0.0047 0.0449 -0.0436 0.0000 -0.0963
Orbital 8 9 10 11 12
1 F :s -0.6049 0.1506 0.0000 0.1338 0.0000
2 F :s -2.7889 0.7867 0.0000 0.3491 0.0000
3 F :s 1.0586 -0.2555 0.0000 -0.1349 -0.0000
4 F :s -1.7415 0.5634 -0.0000 -0.2362 0.0000
5 F :pz -0.6670 -2.3803 -0.0000 0.3627 -0.0000
6 F :pz 1.0076 3.8895 0.0000 0.5424 -0.0000
7 F :pz 0.5060 0.1687 0.0000 -0.1738 -0.0000
8 F :dxx 0.1421 -0.0190 0.0161 -0.0955 0.4106
9 F :dyy 0.1421 -0.0190 -0.0161 -0.0955 -0.4106
10 F :dzz 0.1331 -0.0456 -0.0000 0.1123 -0.0000
11 F :dxx 0.9015 -0.1831 -0.0033 0.0284 -0.2104
12 F :dyy 0.9015 -0.1831 0.0033 0.0284 0.2104
13 F :dzz 0.7938 -0.4783 0.0000 -0.0195 -0.0000
14 F :fxxz -0.0780 -0.2173 -0.3537 0.0884 0.0159
15 F :fyyz -0.0780 -0.2173 0.3537 0.0884 -0.0159
16 F :fzzz -0.0737 -0.2953 -0.0000 -0.3049 0.0000
Molecular orbitals for symmetry species 6 (B2g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :px 0.7390 -0.1857 -0.0186 -2.5056 0.0000 -0.0794 -0.0910
2 F :px -0.0078 -0.9236 0.1849 4.1574 0.0000 -0.2417 3.1491
3 F :px 0.0017 1.2015 -0.2590 0.0549 -0.0000 0.0918 -0.5073
4 F :dxz -0.0004 0.0048 0.0089 0.0006 -0.0000 -0.1446 -0.4007
5 F :dxz 0.0014 0.0211 0.7721 0.0202 0.0000 0.0162 0.2388
6 F :fxxx 0.0003 0.0638 -0.0159 -0.2913 -0.1444 -0.0592 -0.5029
7 F :fxyy 0.0003 0.0638 -0.0159 -0.2913 0.4331 -0.0592 -0.5029
8 F :fxzz 0.0015 0.0648 0.0014 -0.3050 -0.0000 0.4890 -0.4970
Orbital 8
1 F :px 0.0436
2 F :px -1.6401
3 F :px 0.1511
4 F :dxz -0.7227
5 F :dxz 0.4523
6 F :fxxx 0.2947
7 F :fxyy 0.2947
8 F :fxzz 0.1567
Molecular orbitals for symmetry species 7 (B3g)
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 F :py 0.7390 -0.1857 -0.0186 -2.5056 0.0000 -0.0794 -0.0910
2 F :py -0.0078 -0.9236 0.1849 4.1574 0.0000 -0.2417 3.1491
3 F :py 0.0017 1.2015 -0.2590 0.0549 -0.0000 0.0918 -0.5073
4 F :dyz -0.0004 0.0048 0.0089 0.0006 -0.0000 -0.1446 -0.4007
5 F :dyz 0.0014 0.0211 0.7721 0.0202 0.0000 0.0162 0.2388
6 F :fxxy 0.0003 0.0638 -0.0159 -0.2913 0.4331 -0.0592 -0.5029
7 F :fyyy 0.0003 0.0638 -0.0159 -0.2913 -0.1444 -0.0592 -0.5029
8 F :fyzz 0.0015 0.0648 0.0014 -0.3050 -0.0000 0.4890 -0.4970
Orbital 8
1 F :py 0.0436
2 F :py -1.6401
3 F :py 0.1511
4 F :dyz -0.7227
5 F :dyz 0.4523
6 F :fxxy 0.2947
7 F :fyyy 0.2947
8 F :fyzz 0.1567
Molecular orbitals for symmetry species 8 (Au )
------------------------------------------------
Orbital 1 2 3
1 F :dxy -0.0029 -0.0322 -0.8211
2 F :dxy 0.7162 0.0066 0.4207
3 F :fxyz 0.0030 0.7075 -0.0317
Total CPU time used in SIRIUS : 0.21 seconds
Total wall time used in SIRIUS : 0.04 seconds
Date and time (Linux) : Wed Oct 9 10:14:00 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster MP2 energy : -199.2942987596377122
Iter. 1: Coupled cluster CC2 energy : -199.2942855582802508
Iter. 2: Coupled cluster CC2 energy : -199.3036927317898801
Iter. 3: Coupled cluster CC2 energy : -199.3059446071397360
Iter. 4: Coupled cluster CC2 energy : -199.3058915171511387
Iter. 5: Coupled cluster CC2 energy : -199.3058797902003221
Iter. 6: Coupled cluster CC2 energy : -199.3058907187001978
Iter. 7: Coupled cluster CC2 energy : -199.3058912994195282
Iter. 8: Coupled cluster CC2 energy : -199.3058910444474634
Iter. 9: Coupled cluster CC2 energy : -199.3058910442566400
CC2 energy converged to within 0.10D-07 is -199.305891044257
Final 2-norm of the CC vector function: 1.30926578D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7163055218
Total MP2 energy: -199.2942987596
Total CC2 energy: -199.3058910443
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9224195076 25.1003116254
2 1.0482303736 28.5237994360
3 1.0536909785 28.6723900557
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.383471536609107
@@ 1 2 -198.257660670677666
@@ 1 3 -198.252200065712543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.1003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5108 %
Double Excitation Contribution : 13.4892 %
||T1||/||T2|| : 2.5325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | -0.910254 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | 10619 | -0.201770 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.231705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.186022
Printed all double excitations greater than 0.073455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0925 %
Double Excitation Contribution : 7.9075 %
||T1||/||T2|| : 3.4127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.675987 |
| 3 3 | 1 1 | 47 | | -0.675987 |
+-----------------------------------------------------------------------------+
| 6 5 2 1 | 1 1 1 3 | 43 29 | 11130 | -0.066399 |
| 7 5 3 1 | 1 1 1 3 | 50 29 | 11452 | 0.066399 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | 0.152060 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.152060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.191930
Printed all double excitations greater than 0.056240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.6724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7213 %
Double Excitation Contribution : 5.2787 %
||T1||/||T2|| : 4.2360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 27 | | 0.904150 |
| 2 2 | 1 1 | 40 | | -0.218204 |
| 3 3 | 1 1 | 47 | | -0.218204 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.100362 |
| 5 5 1 1 | 2 1 3 3 | 30 29 | 10662 | -0.087180 |
| 1 5 5 1 | 1 1 2 3 | 70 29 | 12642 | 0.048046 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | 13630 | -0.051513 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | 14232 | -0.051513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045951
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41079
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 27
Start vector guessed from diagonal
... selected element no. 68
Start vector guessed from diagonal
... selected element no. 47
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8474332743 23.0598324184
2 0.9819762971 26.7209343063
3 1.0238126312 27.8593588667
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.458457769987632
@@ 1 2 -198.323914747125940
@@ 1 3 -198.282078413052261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4865 %
Double Excitation Contribution (+/-): 0.2657 % / 1.2478 %
||T1||/||T2|| : 8.0667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.970238 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.061463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198481
Printed all double excitations greater than 0.024605
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5303 %
Double Excitation Contribution (+/-): 0.6520 % / 0.8178 %
||T1||/||T2|| : 8.1878
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 | | 0.209405 |
| 2 2 | 1 1 | 40 | | 0.620322 |
| 3 3 | 1 1 | 47 | | 0.620327 |
| 6 6 | 1 1 | 82 | | 0.266341 |
| 7 7 | 1 1 | 89 | | 0.266344 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.044400 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.044400 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.050470 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.050470 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (+) 14286 | -0.025266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5600 %
Double Excitation Contribution (+/-): 0.9655 % / 1.4745 %
||T1||/||T2|| : 6.3232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.684582 |
| 3 3 | 1 1 | 47 | | 0.684596 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | 0.059485 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.059487 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | 0.065732 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.065733 |
| 3 2 7 6 | 1 1 1 1 | 90 83 | (-) 14286 | 0.034848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197545
Printed all double excitations greater than 0.031241
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1118599650 3.0438644843
2 0.9290271729 25.2801153432
3 0.9483023452 25.8046194629
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.194031079294945
@@ 2 2 -198.376863871358722
@@ 2 3 -198.357588699040349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0296 %
Double Excitation Contribution : 5.9704 %
||T1||/||T2|| : 3.9685
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 | | 0.964432 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.187149 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | 11483 | -0.050816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4570 %
Double Excitation Contribution : 11.5430 %
||T1||/||T2|| : 2.7683
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 | | -0.606868 |
| 5 6 | 2 1 | 53 | | 0.713351 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.179984 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | -0.205163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.188103
Printed all double excitations greater than 0.067950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5296 %
Double Excitation Contribution : 4.4704 %
||T1||/||T2|| : 4.6227
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 | | 0.736592 |
| 5 6 | 2 1 | 53 | | 0.639121 |
+-----------------------------------------------------------------------------+
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.056296 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.050717 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.096246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042286
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0717008307 1.9510788524
2 0.9066151607 24.6702534687
3 0.9252854594 25.1782981386
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.234190213555934
@@ 2 2 -198.399275883544846
@@ 2 3 -198.380605584893289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4592 %
Double Excitation Contribution (+/-): 0.3119 % / 1.2289 %
||T1||/||T2|| : 7.9939
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 | | 0.985182 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.078318 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.029938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3344 %
Double Excitation Contribution (+/-): 0.6023 % / 1.0632 %
||T1||/||T2|| : 7.6837
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 | | 0.822362 |
| 5 6 | 2 1 | 53 | | 0.542567 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | -0.056719 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.059388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1514 %
Double Excitation Contribution (+/-): 1.9599 % / 2.8887 %
||T1||/||T2|| : 4.4299
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 | | -0.508063 |
| 5 6 | 2 1 | 53 | | 0.821716 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (+) 4872 | 0.083967 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (+) 11525 | 0.090095 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | (-) 11525 | -0.094196 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | 0.096863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044039
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1118599650 3.0438644843
2 0.9290271729 25.2801153432
3 0.9483023452 25.8046194629
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.194031079294945
@@ 3 2 -198.376863871358751
@@ 3 3 -198.357588699040349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0296 %
Double Excitation Contribution : 5.9704 %
||T1||/||T2|| : 3.9685
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 | | 0.964432 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.187149 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | 11778 | -0.050816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.193938
Printed all double excitations greater than 0.048869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.2801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4570 %
Double Excitation Contribution : 11.5430 %
||T1||/||T2|| : 2.7683
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 | | -0.606868 |
| 5 7 | 2 1 | 56 | | 0.713351 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.179984 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | -0.205163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.188103
Printed all double excitations greater than 0.067950
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8046 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5296 %
Double Excitation Contribution : 4.4704 %
||T1||/||T2|| : 4.6227
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 | | 0.736592 |
| 5 7 | 2 1 | 56 | | 0.639121 |
+-----------------------------------------------------------------------------+
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.056296 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.096246 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.050717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0717008307 1.9510788524
2 0.9066151607 24.6702534687
3 0.9252854594 25.1782981386
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.234190213555934
@@ 3 2 -198.399275883544846
@@ 3 3 -198.380605584893289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4592 %
Double Excitation Contribution (+/-): 0.3119 % / 1.2289 %
||T1||/||T2|| : 7.9939
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 | | 0.985182 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.078318 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.029938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024826
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3344 %
Double Excitation Contribution (+/-): 0.6023 % / 1.0632 %
||T1||/||T2|| : 7.6837
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 | | 0.822362 |
| 5 7 | 2 1 | 56 | | 0.542567 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | -0.056719 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.059388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025811
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1514 %
Double Excitation Contribution (+/-): 1.9599 % / 2.8887 %
||T1||/||T2|| : 4.4299
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 | | -0.508063 |
| 5 7 | 2 1 | 56 | | 0.821716 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (+) 5157 | 0.083967 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (+) 11813 | 0.090095 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | (-) 11813 | -0.094196 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | 0.096863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044039
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0467785371 28.4842929549
2 1.0482287912 28.5237563777
3 1.1209250567 30.5019223880
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.259112507189116
@@ 4 2 -198.257662253040280
@@ 4 3 -198.184965987573349
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 28.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1911 %
Double Excitation Contribution : 7.8089 %
||T1||/||T2|| : 3.4360
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 | | -0.678220 |
| 3 2 | 1 1 | 10 | | 0.678205 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | 0.059872 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.059870 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.148348 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.148345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.192032
Printed all double excitations greater than 0.055889
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.5238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5440 %
Double Excitation Contribution : 8.4560 %
||T1||/||T2|| : 3.2903
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 | | 0.673952 |
| 3 2 | 1 1 | 10 | | 0.673988 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.066201 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | -0.066206 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.151595 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.151603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.191357
Printed all double excitations greater than 0.058158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.5019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6554 %
Double Excitation Contribution : 6.3446 %
||T1||/||T2|| : 3.8421
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 | | -0.680368 |
| 7 6 | 1 1 | 30 | | 0.680293 |
+-----------------------------------------------------------------------------+
| 6 5 3 1 | 1 9 1 3 | 17 37 | 14898 | -0.122266 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | 14226 | 0.122254 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | 0.058528 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | -0.058522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.193551
Printed all double excitations greater than 0.050377
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 10
3 1.12084202D+00 1.35666022D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 1.02337116
2 1.04641776
3 1.12084202
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00135666
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 1.0238122654 27.8593489121
2 1.0466903252 28.4818925883
3 1.1042686565 30.0486786821
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.282078778878713
@@ 4 2 -198.259200719039910
@@ 4 3 -198.201622387789428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 27.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5600 %
Double Excitation Contribution (+/-): 0.9655 % / 1.4745 %
||T1||/||T2|| : 6.3233
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 | | 0.684590 |
| 3 2 | 1 1 | 10 | | 0.684586 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.059485 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.059486 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.065732 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.065732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.197545
Printed all double excitations greater than 0.031241
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 28.4819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5263 %
Double Excitation Contribution (+/-): 1.3985 % / 2.0753 %
||T1||/||T2|| : 5.2714
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 | | -0.693938 |
| 3 2 | 1 1 | 10 | | 0.693959 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.069237 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | 0.069237 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | 0.075968 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.075968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.196496
Printed all double excitations greater than 0.037276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 30.0487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3881 %
Double Excitation Contribution (+/-): 1.5109 % / 2.1010 %
||T1||/||T2|| : 5.1659
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 | | -0.688446 |
| 7 6 | 1 1 | 30 | | -0.688497 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.044464 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.044461 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (+) 14898 | -0.062446 |
| 6 5 3 1 | 1 9 1 3 | 17 37 | (-) 14898 | 0.067614 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (+) 14226 | -0.062451 |
| 3 5 6 1 | 4 7 1 2 | 33 21 | (-) 14226 | 0.067619 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.046547 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.046548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.196355
Printed all double excitations greater than 0.038010
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4981643866 13.5557425240
2 0.9743304939 26.5128814172
3 1.0189266150 27.7264036032
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.807726657637915
@@ 5 2 -198.331560550350815
@@ 5 3 -198.286964429232455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.5557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7666 %
Double Excitation Contribution : 3.2334 %
||T1||/||T2|| : 5.4706
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 | | 0.934240 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.076113 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | 1398 | 0.052611 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.039747 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.039392 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.039392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.196740
Printed all double excitations greater than 0.035963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3066 %
Double Excitation Contribution : 6.6934 %
||T1||/||T2|| : 3.7336
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 | | -0.682507 |
| 3 7 | 1 1 | 90 | | 0.682507 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.127785 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | 0.127785 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | 2742 | 0.057292 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | 2749 | -0.057292 |
| 7 6 3 6 | 5 1 1 1 | 54 82 | 7830 | 0.068705 |
| 7 7 3 7 | 5 1 1 1 | 54 89 | 8502 | -0.068705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.193191
Printed all double excitations greater than 0.051743
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1088 %
Double Excitation Contribution : 9.8912 %
||T1||/||T2|| : 3.0183
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 | | -0.508953 |
| 3 7 | 1 1 | 90 | | -0.508953 |
| 5 1 | 1 2 | 15 | | 0.483073 |
| 5 1 | 2 3 | 30 | | 0.335062 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | 2700 | -0.121481 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | 2707 | -0.121481 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.153525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.189851
Printed all double excitations greater than 0.062901
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1496129525 4.0711755320
2 0.9164683472 24.9383723124
3 0.9523816611 25.9156232958
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.156278091801966
@@ 5 2 -198.389422697038441
@@ 5 3 -198.353509383116005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5364 %
Double Excitation Contribution (+/-): 0.1158 % / 0.3478 %
||T1||/||T2|| : 14.6525
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 | | 0.988345 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.016361 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.013928 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.016651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199536
Printed all double excitations greater than 0.013618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 24.9384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1430 %
Double Excitation Contribution (+/-): 0.7925 % / 1.0645 %
||T1||/||T2|| : 7.2699
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 | | -0.665409 |
| 3 7 | 1 1 | 90 | | -0.665409 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.055790 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.055790 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.048219 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | 0.048219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.198134
Printed all double excitations greater than 0.027254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5778 %
Double Excitation Contribution (+/-): 0.9704 % / 1.4518 %
||T1||/||T2|| : 6.3471
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 | | -0.694741 |
| 3 7 | 1 1 | 90 | | 0.694741 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.061189 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | 0.061189 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (+) 10563 | 0.056286 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (+) 15391 | -0.056286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031127
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1907288594 5.1899962738
2 0.8600063812 23.4019640632
3 1.0113923133 27.5213848232
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.115162184829956
@@ 6 2 -198.445884663006836
@@ 6 3 -198.294498730994121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5552 %
Double Excitation Contribution : 7.4448 %
||T1||/||T2|| : 3.5259
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 | | 0.957215 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.217496 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | 5628 | -0.060616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192411
Printed all double excitations greater than 0.054570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7329 %
Double Excitation Contribution : 7.2671 %
||T1||/||T2|| : 3.5722
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 | | 0.958863 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.181625 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.081058 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.064586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.192596
Printed all double excitations greater than 0.053915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4684 %
Double Excitation Contribution : 8.5316 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.950260 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | -0.080872 |
| 5 2 1 1 | 7 7 1 3 | 7 21 | 1927 | -0.064157 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | 0.194042 |
| 1 5 5 6 | 5 8 1 1 | 61 59 | 5629 | -0.060140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 53
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607955460 4.3754693827
2 0.8400280913 22.8583271408
3 0.9969911160 27.1295083114
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.145095498209514
@@ 6 2 -198.465862952908225
@@ 6 3 -198.308899928254903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2473 %
Double Excitation Contribution (+/-): 0.2982 % / 1.4545 %
||T1||/||T2|| : 7.4870
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 | | 0.984524 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.089445 |
| 1 5 5 6 | 4 8 1 1 | 60 59 | (-) 5628 | -0.030387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3574 %
Double Excitation Contribution (+/-): 1.0461 % / 1.5965 %
||T1||/||T2|| : 6.0697
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 | | 0.977518 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.086523 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.080087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3439 %
Double Excitation Contribution (+/-): 1.4012 % / 2.2549 %
||T1||/||T2|| : 5.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 2 | 2 1 | 23 | | 0.969745 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | -0.050487 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (+) 1957 | 0.093854 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | (-) 1957 | 0.098424 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | 0.041155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038242
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1907288594 5.1899962738
2 0.8600063812 23.4019640632
3 1.0113923133 27.5213848232
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.115162184829984
@@ 7 2 -198.445884663006836
@@ 7 3 -198.294498730994121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5552 %
Double Excitation Contribution : 7.4448 %
||T1||/||T2|| : 3.5259
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 | | 0.957215 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.217496 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | 6107 | -0.060616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.192411
Printed all double excitations greater than 0.054570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.4020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7329 %
Double Excitation Contribution : 7.2671 %
||T1||/||T2|| : 3.5722
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 | | 0.958863 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.181625 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.081058 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.064586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.192596
Printed all double excitations greater than 0.053915
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4684 %
Double Excitation Contribution : 8.5316 %
||T1||/||T2|| : 3.2743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.950260 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | -0.080872 |
| 5 3 1 1 | 10 7 1 3 | 10 21 | 1930 | -0.064157 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | 0.194042 |
| 1 5 5 7 | 4 10 1 1 | 60 64 | 6108 | -0.060140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.191278
Printed all double excitations greater than 0.058418
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1607955460 4.3754693827
2 0.8400280913 22.8583271408
3 0.9969911160 27.1295083114
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.145095498209514
@@ 7 2 -198.465862952908225
@@ 7 3 -198.308899928254931
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.3755 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2473 %
Double Excitation Contribution (+/-): 0.2982 % / 1.4545 %
||T1||/||T2|| : 7.4870
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 | | 0.984524 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.089445 |
| 1 5 5 7 | 3 10 1 1 | 59 64 | (-) 6107 | -0.030387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198240
Printed all double excitations greater than 0.026478
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3574 %
Double Excitation Contribution (+/-): 1.0461 % / 1.5965 %
||T1||/||T2|| : 6.0697
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 | | 0.977518 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.086523 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.080087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197340
Printed all double excitations greater than 0.032512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3439 %
Double Excitation Contribution (+/-): 1.4012 % / 2.2549 %
||T1||/||T2|| : 5.1334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 3 | 2 1 | 26 | | 0.969745 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | -0.050487 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (+) 1960 | 0.093854 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | (-) 1960 | 0.098424 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | 0.041155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.196310
Printed all double excitations greater than 0.038242
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 17504
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 30
3 1.19435261D+00 2.48475810D-05 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.97316337
2 0.97433563
3 1.19435261
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 2.484758D-05
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 8
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9731606492 26.4810483223
2 0.9743312923 26.5129031428
3 1.1942846796 32.4981392719
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.332730395098054
@@ 8 2 -198.331559751948021
@@ 8 3 -198.111606364684860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 26.4810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5352 %
Double Excitation Contribution : 6.4648 %
||T1||/||T2|| : 3.8037
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 | | -0.683331 |
| 3 6 | 1 1 | 30 | | 0.683057 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.126987 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.127041 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.055987 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | 0.056011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.193427
Printed all double excitations greater than 0.050852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5129 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3065 %
Double Excitation Contribution : 6.6935 %
||T1||/||T2|| : 3.7336
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 | | 0.682440 |
| 3 6 | 1 1 | 30 | | 0.682573 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.127793 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.127769 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | -0.057304 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.057293 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.193191
Printed all double excitations greater than 0.051744
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.4981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1881 %
Double Excitation Contribution : 7.8119 %
||T1||/||T2|| : 3.4352
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 | | -0.678810 |
| 7 2 | 1 1 | 10 | | 0.675475 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | -0.063318 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | 0.063621 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | 1234 | 0.142990 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | 1241 | -0.143697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.192029
Printed all double excitations greater than 0.055900
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 30
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.9523778133 25.9155185921
2 0.9735948021 26.4928622261
3 1.1770198484 32.0283393184
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.353513230908021
@@ 8 2 -198.332296242108811
@@ 8 3 -198.128871195826292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 25.9155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5777 %
Double Excitation Contribution (+/-): 0.9704 % / 1.4519 %
||T1||/||T2|| : 6.3468
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 | | 0.694739 |
| 3 6 | 1 1 | 30 | | 0.694743 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.061191 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.061191 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.056287 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.056287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031128
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.4929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1862 %
Double Excitation Contribution (+/-): 1.1267 % / 1.6871 %
||T1||/||T2|| : 5.8770
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 | | -0.696405 |
| 3 6 | 1 1 | 30 | | 0.696415 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.064766 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | -0.064766 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.059687 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | 0.059687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.197166
Printed all double excitations greater than 0.033549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 32.0283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3314 %
Double Excitation Contribution (+/-): 1.5077 % / 2.1609 %
||T1||/||T2|| : 5.1243
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 | | 0.693164 |
| 7 2 | 1 1 | 10 | | 0.693229 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 13 4 2 1 | 82 13 | (+) 1234 | 0.068125 |
| 1 3 5 2 | 13 4 2 1 | 82 13 | (-) 1234 | 0.074782 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (+) 1241 | 0.068120 |
| 2 3 6 2 | 7 4 1 1 | 89 13 | (-) 1241 | 0.074776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.196297
Printed all double excitations greater than 0.038307
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.3058910442566400
Iter. 1: Coupled cluster CCSD energy : -199.2800786324568207
Iter. 2: Coupled cluster CCSD energy : -199.2906022986286132
Iter. 3: Coupled cluster CCSD energy : -199.2968020520378900
Iter. 4: Coupled cluster CCSD energy : -199.2973933461758520
Iter. 5: Coupled cluster CCSD energy : -199.2975299335737702
Iter. 6: Coupled cluster CCSD energy : -199.2975268820457018
Iter. 7: Coupled cluster CCSD energy : -199.2975177449910689
Iter. 8: Coupled cluster CCSD energy : -199.2975058201686238
Iter. 9: Coupled cluster CCSD energy : -199.2975043080361104
Iter. 10: Coupled cluster CCSD energy : -199.2975037156711267
Iter. 11: Coupled cluster CCSD energy : -199.2975034535675434
Iter. 12: Coupled cluster CCSD energy : -199.2975034565130557
CCSD energy converged to within 0.10D-07 is -199.297503456513
Final 2-norm of the CC vector function: 1.84120641D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7163055218
Total RSTAR energy: -199.3058910443
Total CCSD energy: -199.2975034565
+--------------------------------------------+
! 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 0.3517939682 9.5728008327
2 0.3557071933 9.6792851024
3 0.7345151177 19.9871730756
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.945709488268335
@@ 1 2 -198.941796263241486
@@ 1 3 -198.562988338820333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1062 %
Double Excitation Contribution : 99.8938 %
||T1||/||T2|| : 0.0326
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.013374 |
| 3 3 | 1 1 | 47 | | -0.013374 |
| 6 6 | 1 1 | 82 | | -0.017097 |
| 7 7 | 1 1 | 89 | | 0.017097 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.573026 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.573026 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.389893 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.389893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.006519
Printed all double excitations greater than 0.199894
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1808 %
Double Excitation Contribution : 99.8192 %
||T1||/||T2|| : 0.0426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.013766 |
| 3 3 | 1 1 | 47 | | -0.013766 |
| 5 5 | 1 2 | 68 | | -0.026270 |
| 6 6 | 1 1 | 82 | | 0.017342 |
| 7 7 | 1 1 | 89 | | 0.017342 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.565851 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.565851 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.399373 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.399373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.008503
Printed all double excitations greater than 0.199819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.9872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.4066 %
Double Excitation Contribution : 73.5934 %
||T1||/||T2|| : 0.5990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.131207 |
| 5 5 | 1 2 | 68 | | -0.478476 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.777913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.102775
Printed all double excitations greater than 0.171573
--------------------------
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 0.8352477941 22.7282486358
2 0.9803210361 26.6758923634
3 1.0299613011 28.0266726853
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.462255662413497
@@ 1 2 -198.317182420377804
@@ 1 3 -198.267542155424394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.7282 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6840 %
Double Excitation Contribution (+/-): 0.1834 % / 2.1327 %
||T1||/||T2|| : 6.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.966406 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.093754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.197670
Printed all double excitations greater than 0.030437
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6290 %
Double Excitation Contribution (+/-): 0.3483 % / 1.0227 %
||T1||/||T2|| : 8.4818
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 | | 0.291179 |
| 2 2 | 1 1 | 40 | | 0.565905 |
| 3 3 | 1 1 | 47 | | 0.565905 |
| 6 6 | 1 1 | 82 | | 0.340833 |
| 7 7 | 1 1 | 89 | | 0.340833 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.025592 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.030885 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.025592 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.030885 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.042486 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.042486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2844 %
Double Excitation Contribution (+/-): 0.2754 % / 1.4402 %
||T1||/||T2|| : 7.5689
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 | | -0.943328 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 2 1 3 3 | 30 29 | (-) 10662 | -0.070875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.198277
Printed all double excitations greater than 0.026196
*******************************************************************************
--------------------------
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 0.1040075757 2.8301901040
2 0.7414081488 20.1747419944
3 0.9534426380 25.9444939438
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.193495880780574
@@ 2 2 -198.556095307677083
@@ 2 3 -198.344060818548741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8770 %
Double Excitation Contribution : 10.1230 %
||T1||/||T2|| : 2.9797
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 | | 0.942585 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.278849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.189607
Printed all double excitations greater than 0.063633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1891 %
Double Excitation Contribution : 90.8109 %
||T1||/||T2|| : 0.3181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.104498 |
| 5 6 | 1 1 | 52 | | 0.265481 |
| 5 6 | 2 1 | 53 | | -0.062835 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.912849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.060627
Printed all double excitations greater than 0.190589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1516 %
Double Excitation Contribution : 4.8484 %
||T1||/||T2|| : 4.4300
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 | | 0.626495 |
| 5 6 | 2 1 | 53 | | 0.743735 |
+-----------------------------------------------------------------------------+
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.045440 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.064925 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.053708 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.053911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044038
*******************************************************************************
--------------------------
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 0.0676174059 1.8399632126
2 0.6767258315 18.4146466053
3 0.9078090199 24.7027400298
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.229886050563096
@@ 2 2 -198.620777625029774
@@ 2 3 -198.389694436611506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8933 %
Double Excitation Contribution (+/-): 0.1673 % / 1.9394 %
||T1||/||T2|| : 6.8167
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 | | 0.981753 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.113096 |
| 1 5 6 1 | 7 3 1 3 | 59 31 | (-) 11483 | 0.030902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7429 %
Double Excitation Contribution (+/-): 2.5509 % / 77.7062 %
||T1||/||T2|| : 0.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.194236 |
| 1 2 | 3 1 | 24 | | -0.105841 |
| 5 6 | 1 1 | 52 | | 0.361653 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.848454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.088866
Printed all double excitations greater than 0.179173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2238 %
Double Excitation Contribution (+/-): 0.2756 % / 1.5006 %
||T1||/||T2|| : 7.4364
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 | | 0.713667 |
| 5 6 | 2 1 | 53 | | 0.678328 |
+-----------------------------------------------------------------------------+
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.052714 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.038311 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.037938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026655
*******************************************************************************
--------------------------
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 0.1040075757 2.8301901040
2 0.7414081488 20.1747419944
3 0.9534426380 25.9444939438
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.193495880780574
@@ 3 2 -198.556095307677083
@@ 3 3 -198.344060818548741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.8302 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8770 %
Double Excitation Contribution : 10.1230 %
||T1||/||T2|| : 2.9797
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 | | 0.942585 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.278849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.189607
Printed all double excitations greater than 0.063633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.1891 %
Double Excitation Contribution : 90.8109 %
||T1||/||T2|| : 0.3181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.104498 |
| 5 7 | 1 1 | 55 | | 0.265481 |
| 5 7 | 2 1 | 56 | | -0.062835 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.912849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.060627
Printed all double excitations greater than 0.190589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1516 %
Double Excitation Contribution : 4.8484 %
||T1||/||T2|| : 4.4300
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 | | 0.626495 |
| 5 7 | 2 1 | 56 | | 0.743735 |
+-----------------------------------------------------------------------------+
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.045440 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.064925 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.053911 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.053708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.195091
Printed all double excitations greater than 0.044038
*******************************************************************************
--------------------------
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 0.0676174059 1.8399632126
2 0.6767258315 18.4146466053
3 0.9078090199 24.7027400298
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.229886050563067
@@ 3 2 -198.620777625029774
@@ 3 3 -198.389694436611506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8933 %
Double Excitation Contribution (+/-): 0.1673 % / 1.9394 %
||T1||/||T2|| : 6.8167
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 | | 0.981753 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.113096 |
| 7 5 1 1 | 7 8 2 3 | 14 36 | (-) 11778 | 0.030902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.197882
Printed all double excitations greater than 0.029029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4146 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.7429 %
Double Excitation Contribution (+/-): 2.5509 % / 77.7062 %
||T1||/||T2|| : 0.4960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.194236 |
| 1 3 | 3 1 | 27 | | -0.105841 |
| 5 7 | 1 1 | 55 | | 0.361653 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.848454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.088866
Printed all double excitations greater than 0.179173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2238 %
Double Excitation Contribution (+/-): 0.2756 % / 1.5006 %
||T1||/||T2|| : 7.4364
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 | | 0.713667 |
| 5 7 | 2 1 | 56 | | 0.678328 |
+-----------------------------------------------------------------------------+
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.052714 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.038311 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.037938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.198216
Printed all double excitations greater than 0.026655
*******************************************************************************
--------------------------
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 0.3517929162 9.5727722041
2 0.8464527701 23.0331515439
3 1.0664178549 29.0187059793
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.945710540348955
@@ 4 2 -198.451050686372014
@@ 4 3 -198.231085601566036
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0541 %
Double Excitation Contribution : 99.9459 %
||T1||/||T2|| : 0.0233
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 | | -0.009547 |
| 3 2 | 1 1 | 10 | | -0.009547 |
| 6 7 | 1 1 | 37 | | 0.012204 |
| 7 6 | 1 1 | 30 | | 0.012204 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.818176 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.556688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.004653
Printed all double excitations greater than 0.199946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 23.0332 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5366 %
Double Excitation Contribution : 99.4634 %
||T1||/||T2|| : 0.0735
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 | | -0.043344 |
| 3 2 | 1 1 | 10 | | -0.043344 |
| 6 7 | 1 1 | 37 | | -0.027071 |
| 7 6 | 1 1 | 30 | | -0.027071 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.534172 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.797221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.014651
Printed all double excitations greater than 0.199463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 29.0187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3534 %
Double Excitation Contribution : 5.6466 %
||T1||/||T2|| : 4.0878
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 | | -0.644352 |
| 3 2 | 1 1 | 10 | | 0.644351 |
| 6 7 | 1 1 | 37 | | -0.236003 |
| 7 6 | 1 1 | 30 | | 0.236003 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | 1004 | 0.055375 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | 3687 | -0.055375 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | 16818 | -0.115066 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | 16146 | 0.115065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194271
Printed all double excitations greater than 0.047525
*******************************************************************************
--------------------------
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 0.3455061172 9.4016997018
2 0.7649598067 20.8156152045
3 1.0321289059 28.0856562127
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -198.951997339322759
@@ 4 2 -198.532543649841301
@@ 4 3 -198.265374550610915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2078 %
Double Excitation Contribution (+/-): 0.0719 % / 99.7202 %
||T1||/||T2|| : 0.0456
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 | | 0.017079 |
| 3 2 | 1 1 | 10 | | -0.017079 |
| 6 7 | 1 1 | 37 | | -0.024936 |
| 7 6 | 1 1 | 30 | | 0.024936 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.838887 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.522121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.009118
Printed all double excitations greater than 0.199792
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.8156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3450 %
Double Excitation Contribution (+/-): 0.0957 % / 98.5593 %
||T1||/||T2|| : 0.1168
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 | | 0.069024 |
| 3 2 | 1 1 | 10 | | -0.069024 |
| 6 7 | 1 1 | 37 | | 0.041241 |
| 7 6 | 1 1 | 30 | | -0.041241 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.497433 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.816156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.023195
Printed all double excitations greater than 0.198650
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.0857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3827 %
Double Excitation Contribution (+/-): 0.2779 % / 1.3394 %
||T1||/||T2|| : 7.7994
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 | | 0.630596 |
| 3 2 | 1 1 | 10 | | 0.630596 |
| 6 7 | 1 1 | 37 | | 0.304761 |
| 7 6 | 1 1 | 30 | | 0.304761 |
+-----------------------------------------------------------------------------+
| 8 2 6 1 | 1 1 1 3 | 52 15 | (+) 1004 | -0.027808 |
| 8 2 6 1 | 1 1 1 3 | 52 15 | (-) 1004 | -0.033002 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (+) 3687 | -0.027808 |
| 3 5 1 6 | 1 4 3 1 | 15 55 | (-) 3687 | 0.033002 |
| 8 1 1 5 | 2 13 1 2 | 2 82 | (-) 16818 | -0.052959 |
| 6 1 3 5 | 2 10 1 1 | 18 66 | (-) 16146 | -0.052959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.198376
Printed all double excitations greater than 0.025435
*******************************************************************************
--------------------------
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 0.4960895316 13.4992828461
2 0.8278341642 22.5265135033
3 0.8577914890 23.3416937794
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.801413924943006
@@ 5 2 -198.469669292344122
@@ 5 3 -198.439711967505559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0192 %
Double Excitation Contribution : 5.9808 %
||T1||/||T2|| : 3.9649
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 | | 0.917686 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 3 1 3 | 1 29 | 2689 | 0.049147 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.113799 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | 2688 | 0.068378 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.090829 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.090829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.193927
Printed all double excitations greater than 0.048911
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6981 %
Double Excitation Contribution : 99.3019 %
||T1||/||T2|| : 0.0838
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 | | 0.052975 |
| 3 7 | 1 1 | 90 | | -0.052975 |
| 6 2 | 1 1 | 43 | | 0.024745 |
| 7 3 | 1 1 | 50 | | -0.024745 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.677334 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.677334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.016710
Printed all double excitations greater than 0.199301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.1160 %
Double Excitation Contribution : 89.8840 %
||T1||/||T2|| : 0.3355
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.301503 |
| 5 1 | 1 3 | 29 | | 0.076853 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.629088 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.629088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.063611
Printed all double excitations greater than 0.189614
*******************************************************************************
--------------------------
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 0.1327203198 3.6115036132
2 0.3684383267 10.0257168642
3 0.3698823390 10.0650104392
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.164783136762793
@@ 5 2 -198.929065129861584
@@ 5 3 -198.927621117504486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5023 %
Double Excitation Contribution (+/-): 0.1051 % / 0.3927 %
||T1||/||T2|| : 14.1392
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 | | 0.987937 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003551 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009132 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.009734 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.010892 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006218 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003558 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004880 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008357 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008357 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003275 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003448 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.011945 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.009728 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004183 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005378 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005378 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007465 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004662 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003254 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003254 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.010889 |
| 5 1 1 1 | 9 7 1 3 | 9 33 | (-) 3081 | 0.002846 |
| 5 1 1 1 | 2 7 2 3 | 16 33 | (-) 3088 | 0.002846 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011296 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004312 |
| 5 1 1 1 | 6 9 1 3 | 6 35 | (-) 3270 | 0.002863 |
| 5 1 1 1 | 13 9 1 3 | 13 35 | (-) 3277 | 0.002863 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003129 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.004976 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003663 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003332 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004163 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004422 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005504 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003051 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003568 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003067 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004096 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007216 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004096 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007216 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004163 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003679 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004422 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005504 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003051 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003568 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003067 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.005001 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.010288 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003871 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005922 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004304 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005757 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003360 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003469 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005922 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004304 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005757 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003360 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003469 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004751 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003526 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003245 |
| 1 5 5 5 | 3 2 1 2 | 59 69 | (-) 6587 | -0.002914 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003584 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.002964 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005261 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007136 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003811 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003035 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004175 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005503 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003348 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004195 |
| 6 6 2 6 | 2 3 1 1 | 44 84 | (-) 8012 | -0.002916 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005353 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.007741 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005261 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007136 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004175 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005503 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003348 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004195 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003811 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003035 |
| 5 7 1 7 | 9 3 3 1 | 37 91 | (-) 8677 | -0.002916 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005353 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.007741 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003247 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003247 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.007388 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003129 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003169 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003169 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004461 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004014 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.008399 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003250 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004166 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003292 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003655 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.004948 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.002828 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.003700 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004166 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003527 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003247 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003247 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003169 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.007388 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003129 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003169 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004461 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004014 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.008399 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003250 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004166 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003292 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003655 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.004948 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.002828 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.003700 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004166 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.002822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2488 %
Double Excitation Contribution (+/-): 0.0693 % / 99.6819 %
||T1||/||T2|| : 0.0499
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 | | 0.028003 |
| 3 7 | 1 1 | 90 | | -0.028003 |
| 6 2 | 1 1 | 43 | | -0.018175 |
| 7 3 | 1 1 | 50 | | 0.018175 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699511 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.699511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.009977
Printed all double excitations greater than 0.199751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3702 %
Double Excitation Contribution (+/-): 0.0686 % / 99.5612 %
||T1||/||T2|| : 0.0610
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 | | 0.028310 |
| 3 7 | 1 1 | 90 | | 0.028310 |
| 5 1 | 1 2 | 15 | | 0.016117 |
| 5 1 | 1 3 | 29 | | 0.030143 |
| 6 2 | 1 1 | 43 | | -0.018048 |
| 7 3 | 1 1 | 50 | | -0.018048 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699029 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.699029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.012169
Printed all double excitations greater than 0.199629
*******************************************************************************
--------------------------
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 0.1689876364 4.5983875018
2 0.6760726055 18.3968714221
3 0.8869083227 24.1340031282
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.128515820077297
@@ 6 2 -198.621430851011695
@@ 6 3 -198.410595133804975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9669 %
Double Excitation Contribution : 16.0331 %
||T1||/||T2|| : 2.2885
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 | | 0.911368 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.366899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.183267
Printed all double excitations greater than 0.080083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4858 %
Double Excitation Contribution : 84.5142 %
||T1||/||T2|| : 0.4281
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 | | -0.110544 |
| 5 2 | 1 1 | 22 | | 0.365622 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.880502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.078704
Printed all double excitations greater than 0.183863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9773 %
Double Excitation Contribution : 6.0227 %
||T1||/||T2|| : 3.9502
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 | | 0.955114 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.143959 |
| 5 5 1 6 | 2 8 3 1 | 30 59 | 5598 | -0.052114 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.049444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193884
Printed all double excitations greater than 0.049082
*******************************************************************************
--------------------------
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 0.1505715957 4.0972615409
2 0.5985961101 16.2886287376
3 0.8598460463 23.3976011286
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.146931860842699
@@ 6 2 -198.698907346448635
@@ 6 3 -198.437657410163354
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8417 %
Double Excitation Contribution (+/-): 0.1364 % / 3.0219 %
||T1||/||T2|| : 5.5374
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 | | 0.976969 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.153993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196816
Printed all double excitations greater than 0.035543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9802 %
Double Excitation Contribution (+/-): 1.7971 % / 67.2227 %
||T1||/||T2|| : 0.6700
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 | | -0.200138 |
| 5 2 | 1 1 | 22 | | 0.494400 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.786638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.111320
Printed all double excitations greater than 0.166156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1257 %
Double Excitation Contribution (+/-): 0.4334 % / 1.4408 %
||T1||/||T2|| : 7.2356
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 | | 0.957265 |
| 5 2 | 2 1 | 23 | | 0.232764 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.068968 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.046891 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.033609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027381
*******************************************************************************
--------------------------
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 0.1689876364 4.5983875018
2 0.6760726055 18.3968714221
3 0.8869083227 24.1340031282
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.128515820077297
@@ 7 2 -198.621430851011695
@@ 7 3 -198.410595133804946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9669 %
Double Excitation Contribution : 16.0331 %
||T1||/||T2|| : 2.2885
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 | | 0.911368 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.366899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.183267
Printed all double excitations greater than 0.080083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.4858 %
Double Excitation Contribution : 84.5142 %
||T1||/||T2|| : 0.4281
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 | | -0.110544 |
| 5 3 | 1 1 | 25 | | 0.365622 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.880502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.078704
Printed all double excitations greater than 0.183863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.1340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9773 %
Double Excitation Contribution : 6.0227 %
||T1||/||T2|| : 3.9502
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 | | 0.955114 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.143959 |
| 5 5 1 7 | 1 10 3 1 | 29 64 | 6077 | -0.052114 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.049444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.193884
Printed all double excitations greater than 0.049082
*******************************************************************************
--------------------------
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 0.1505715957 4.0972615409
2 0.5985961101 16.2886287376
3 0.8598460463 23.3976011286
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.146931860842670
@@ 7 2 -198.698907346448635
@@ 7 3 -198.437657410163325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8417 %
Double Excitation Contribution (+/-): 0.1364 % / 3.0219 %
||T1||/||T2|| : 5.5374
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 | | 0.976969 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.153993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.196816
Printed all double excitations greater than 0.035543
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.9802 %
Double Excitation Contribution (+/-): 1.7971 % / 67.2227 %
||T1||/||T2|| : 0.6700
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 | | -0.200138 |
| 5 3 | 1 1 | 25 | | 0.494400 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.786638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.111320
Printed all double excitations greater than 0.166156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1257 %
Double Excitation Contribution (+/-): 0.4334 % / 1.4408 %
||T1||/||T2|| : 7.2356
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 | | 0.957265 |
| 5 3 | 2 1 | 26 | | 0.232764 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.068968 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.046891 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.033609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.198117
Printed all double excitations greater than 0.027381
*******************************************************************************
--------------------------
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 0.3664404154 9.9713509336
2 0.8278341642 22.5265135047
3 0.9962082994 27.1082067873
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.931063041107933
@@ 8 2 -198.469669292294810
@@ 8 3 -198.301295157144324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.9714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0624 %
Double Excitation Contribution : 99.9376 %
||T1||/||T2|| : 0.0250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.014018 |
| 3 6 | 1 1 | 30 | | -0.014018 |
| 6 3 | 1 1 | 17 | | -0.009190 |
| 7 2 | 1 1 | 10 | | 0.009190 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700385 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.004996
Printed all double excitations greater than 0.199938
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6981 %
Double Excitation Contribution : 99.3019 %
||T1||/||T2|| : 0.0838
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 | | -0.052975 |
| 3 6 | 1 1 | 30 | | -0.052975 |
| 6 3 | 1 1 | 17 | | -0.024745 |
| 7 2 | 1 1 | 10 | | -0.024745 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.677334 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.677334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.016710
Printed all double excitations greater than 0.199301
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.1082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9003 %
Double Excitation Contribution : 5.0997 %
||T1||/||T2|| : 4.3138
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 | | -0.680348 |
| 3 6 | 1 1 | 30 | | 0.680356 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.105755 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.105754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.194834
Printed all double excitations greater than 0.045165
*******************************************************************************
--------------------------
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 0.3684384434 10.0257200423
2 0.7420946376 20.1934223036
3 0.9699096470 26.3925840530
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -198.929065013066975
@@ 8 2 -198.555408818923354
@@ 8 3 -198.327593809529503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2488 %
Double Excitation Contribution (+/-): 0.0692 % / 99.6819 %
||T1||/||T2|| : 0.0499
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 | | -0.028004 |
| 3 6 | 1 1 | 30 | | -0.028004 |
| 6 3 | 1 1 | 17 | | 0.018174 |
| 7 2 | 1 1 | 10 | | 0.018174 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699511 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.009977
Printed all double excitations greater than 0.199751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 20.1934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.4641 %
Double Excitation Contribution (+/-): 0.0993 % / 98.4365 %
||T1||/||T2|| : 0.1219
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 | | 0.073807 |
| 3 6 | 1 1 | 30 | | -0.073807 |
| 6 3 | 1 1 | 17 | | 0.040193 |
| 7 2 | 1 1 | 10 | | -0.040193 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.674506 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.674506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.024200
Printed all double excitations greater than 0.198530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4106 %
Double Excitation Contribution (+/-): 0.3736 % / 1.2158 %
||T1||/||T2|| : 7.8687
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 | | 0.684405 |
| 3 6 | 1 1 | 30 | | 0.684405 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.051972 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.051972 |
| 6 4 1 2 | 1 1 3 1 | 15 22 | (+) 5571 | -0.033528 |
| 7 1 1 2 | 1 4 3 1 | 15 25 | (+) 10399 | -0.033528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198404
Printed all double excitations greater than 0.025214
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 95
Number of t2 amplitudes : 20492
Total number of amplitudes in ccsd : 20587
Iter. 1: Coupled cluster RSTAR energy : -199.2975034565130557
Iter. 1: Coupled cluster CC3 energy : -199.3213130505626509
Iter. 2: Coupled cluster CC3 energy : -199.3190998091656354
Iter. 3: Coupled cluster CC3 energy : -199.3215921933455377
Iter. 4: Coupled cluster CC3 energy : -199.3218540964341230
Iter. 5: Coupled cluster CC3 energy : -199.3217966992604033
Iter. 6: Coupled cluster CC3 energy : -199.3218277020142466
Iter. 7: Coupled cluster CC3 energy : -199.3218176284231049
Iter. 8: Coupled cluster CC3 energy : -199.3218163286162792
Iter. 9: Coupled cluster CC3 energy : -199.3218172118228892
Iter. 10: Coupled cluster CC3 energy : -199.3218164729287309
Iter. 11: Coupled cluster CC3 energy : -199.3218168952427334
Iter. 12: Coupled cluster CC3 energy : -199.3218169330148442
Iter. 13: Coupled cluster CC3 energy : -199.3218169786760257
Iter. 14: Coupled cluster CC3 energy : -199.3218168868642692
Iter. 15: Coupled cluster CC3 energy : -199.3218169138264102
Iter. 16: Coupled cluster CC3 energy : -199.3218169337546328
Iter. 17: Coupled cluster CC3 energy : -199.3218169399582678
CC3 energy converged to within 0.10D-07 is -199.321816939958
Final 2-norm of the CC vector function: 2.96453653D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -198.7163055218
Total RSTAR energy: -199.2975034565
Total CC3 energy: -199.3218169400
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20587
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.734515
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2040704566 5.5530396017
2 0.2112156301 5.7474696629
3 0.6008258080 16.3493019055
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -199.117746483312033
@@ 1 2 -199.110601309817639
@@ 1 3 -198.720991131930276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0637 %
Double Excitation Contribution : 99.9363 %
||T1||/||T2|| : 0.0253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009437 |
| 3 3 | 1 1 | 47 | | -0.009437 |
| 6 6 | 1 1 | 82 | | -0.013211 |
| 7 7 | 1 1 | 89 | | 0.013211 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.592629 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.592629 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.359115 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.359115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.005049
Printed all double excitations greater than 0.199936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1133 %
Double Excitation Contribution : 99.8867 %
||T1||/||T2|| : 0.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010099 |
| 3 3 | 1 1 | 47 | | -0.010099 |
| 5 5 | 1 2 | 68 | | -0.021043 |
| 6 6 | 1 1 | 82 | | 0.013420 |
| 7 7 | 1 1 | 89 | | 0.013420 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.576595 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.576595 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.383193 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.383193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.006731
Printed all double excitations greater than 0.199887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4556 %
Double Excitation Contribution : 88.5444 %
||T1||/||T2|| : 0.3597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.095167 |
| 1 1 | 3 3 | 29 | | -0.077247 |
| 5 5 | 1 2 | 68 | | -0.307927 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.206469 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.206469 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.696250 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.348068 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.348068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.067692
Printed all double excitations greater than 0.188196
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.600826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207854 5.655995
2 0.214813 5.845367
3 0.606153 16.494272
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207707 5.651995
2 0.214675 5.841617
3 0.605950 16.488726
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.605950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207713 5.652145
2 0.214681 5.841760
3 0.605956 16.488902
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.715860911323659
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0649 %
Double Excitation Contribution : 99.9351 %
||T1||/||T2|| : 0.0255
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009566 |
| 3 3 | 1 1 | 47 | | -0.009566 |
| 6 6 | 1 1 | 82 | | -0.013335 |
| 7 7 | 1 1 | 89 | | 0.013335 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.591332 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.591332 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.361107 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.361107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.005095
Printed all double excitations greater than 0.199935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1143 %
Double Excitation Contribution : 99.8857 %
||T1||/||T2|| : 0.0338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010219 |
| 3 3 | 1 1 | 47 | | -0.010219 |
| 5 5 | 1 2 | 68 | | -0.021033 |
| 6 6 | 1 1 | 82 | | 0.013538 |
| 7 7 | 1 1 | 89 | | 0.013538 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.575801 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.575801 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.384289 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.384289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.006763
Printed all double excitations greater than 0.199886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8691 %
Double Excitation Contribution : 88.1309 %
||T1||/||T2|| : 0.3670
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 28 | | -0.097568 |
| 1 1 | 3 3 | 29 | | -0.078818 |
| 5 5 | 1 2 | 68 | | -0.313285 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.200151 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.200151 |
| 5 5 1 1 | 1 1 3 3 | 29 29 | 10633 | -0.707007 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.337476 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | 0.337476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.068903
Printed all double excitations greater than 0.187756
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.214681
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217602 5.921251
2 0.224143 6.099235
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217380 5.915221
2 0.223931 6.093474
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223931
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217385 5.915354
2 0.223936 6.093601
Converged root to diff. -0.000005 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -199.097881201608629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0678 %
Double Excitation Contribution : 99.9322 %
||T1||/||T2|| : 0.0260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009879 |
| 3 3 | 1 1 | 47 | | -0.009879 |
| 6 6 | 1 1 | 82 | | -0.013643 |
| 7 7 | 1 1 | 89 | | 0.013643 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.588319 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.588319 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.365670 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.365670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.005207
Printed all double excitations greater than 0.199932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1174 %
Double Excitation Contribution : 99.8826 %
||T1||/||T2|| : 0.0343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | -0.010519 |
| 3 3 | 1 1 | 47 | | -0.010519 |
| 5 5 | 1 2 | 68 | | -0.021094 |
| 6 6 | 1 1 | 82 | | 0.013823 |
| 7 7 | 1 1 | 89 | | 0.013823 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | 0.573922 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.573922 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | -0.386860 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.386860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.006853
Printed all double excitations greater than 0.199883
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217538 5.919506
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217534 5.919411
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -199.104282588160970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0679 %
Double Excitation Contribution : 99.9321 %
||T1||/||T2|| : 0.0261
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 40 | | 0.009885 |
| 3 3 | 1 1 | 47 | | -0.009885 |
| 6 6 | 1 1 | 82 | | -0.013652 |
| 7 7 | 1 1 | 89 | | 0.013652 |
+-----------------------------------------------------------------------------+
| 5 5 6 6 | 1 1 1 1 | 52 52 | 5938 | -0.588309 |
| 5 5 7 7 | 1 1 1 1 | 55 55 | 8446 | 0.588309 |
| 5 5 2 2 | 1 1 1 1 | 22 22 | 15107 | 0.365682 |
| 5 5 3 3 | 1 1 1 1 | 25 25 | 17525 | -0.365682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.005210
Printed all double excitations greater than 0.199932
--------------------------
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= 1.029961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8311130726 22.6157371397
2 0.9768826270 26.5823284909
3 1.0129002069 27.5624166962
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -198.490703867384156
@@ 1 2 -198.344934312972697
@@ 1 3 -198.308916733061977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7368 %
Double Excitation Contribution (+/-): 0.2338 % / 3.0294 %
||T1||/||T2|| : 5.4447
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.962858 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.117998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.036129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5720 %
Double Excitation Contribution (+/-): 0.4735 % / 1.9545 %
||T1||/||T2|| : 6.3392
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 | | 0.293957 |
| 2 2 | 1 1 | 40 | | 0.566398 |
| 3 3 | 1 1 | 47 | | 0.566398 |
| 6 6 | 1 1 | 82 | | 0.332352 |
| 7 7 | 1 1 | 89 | | 0.332352 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.032098 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.055095 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.032098 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.055095 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.054474 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.054474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197557
Printed all double excitations greater than 0.031164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.9624 %
Double Excitation Contribution (+/-): 24.2951 % / 49.7425 %
||T1||/||T2|| : 0.5922
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 | | -0.491839 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.341768 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.292172 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.341767 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.292171 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.354272 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.354272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.101907
Printed all double excitations greater than 0.172090
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= 1.012900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831179 22.617525
2 0.976902 26.582850
3 1.013415 27.576438
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= 1.013415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831178 22.617511
2 0.976902 26.582867
3 1.013403 27.576099
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -198.308413927926097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7403 %
Double Excitation Contribution (+/-): 0.2333 % / 3.0264 %
||T1||/||T2|| : 5.4477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.962860 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.117951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196713
Printed all double excitations greater than 0.036109
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5788 %
Double Excitation Contribution (+/-): 0.4726 % / 1.9486 %
||T1||/||T2|| : 6.3484
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 | | 0.293569 |
| 2 2 | 1 1 | 40 | | 0.566492 |
| 3 3 | 1 1 | 47 | | 0.566492 |
| 6 6 | 1 1 | 82 | | 0.332405 |
| 7 7 | 1 1 | 89 | | 0.332405 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.032050 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.054994 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.032050 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.054994 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.054401 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.054401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.197564
Printed all double excitations greater than 0.031120
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.4297 %
Double Excitation Contribution (+/-): 23.7789 % / 48.7915 %
||T1||/||T2|| : 0.6148
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 | | -0.505783 |
+-----------------------------------------------------------------------------+
| 5 1 6 2 | 1 1 1 1 | 52 22 | (+) 5908 | -0.338047 |
| 5 1 6 2 | 1 1 1 1 | 52 22 | (-) 5908 | 0.288453 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (+) 8416 | -0.338046 |
| 5 1 7 3 | 1 1 1 1 | 55 25 | (-) 8416 | 0.288452 |
| 1 5 6 2 | 1 1 1 1 | 53 22 | (-) 16254 | 0.351383 |
| 1 5 7 3 | 1 1 1 1 | 56 25 | (-) 18765 | 0.351382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.104747
Printed all double excitations greater than 0.170376
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= 0.976902
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831332 22.621692
2 0.976953 26.584231
Converged root to diff. -0.000050 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -198.344864395359394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7512 %
Double Excitation Contribution (+/-): 0.2329 % / 3.0159 %
||T1||/||T2|| : 5.4572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.962884 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.117709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.196724
Printed all double excitations greater than 0.036049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5965 %
Double Excitation Contribution (+/-): 0.4704 % / 1.9331 %
||T1||/||T2|| : 6.3722
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 | | 0.293101 |
| 2 2 | 1 1 | 40 | | 0.566614 |
| 3 3 | 1 1 | 47 | | 0.566614 |
| 6 6 | 1 1 | 82 | | 0.332518 |
| 7 7 | 1 1 | 89 | | 0.332518 |
+-----------------------------------------------------------------------------+
| 5 2 6 1 | 1 1 1 3 | 52 15 | (+) 5901 | -0.031940 |
| 5 2 6 1 | 1 1 1 3 | 52 15 | (-) 5901 | 0.054669 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (+) 8406 | -0.031940 |
| 5 3 7 1 | 1 1 1 3 | 55 15 | (-) 8406 | 0.054669 |
| 2 5 6 1 | 1 1 1 3 | 83 29 | (-) 13630 | -0.054243 |
| 3 5 7 1 | 1 1 1 3 | 90 29 | (-) 14232 | -0.054243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197582
Printed all double excitations greater than 0.031007
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831894 22.636985
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.831894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.831893 22.636972
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -198.489923487159700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 22.6370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7889 %
Double Excitation Contribution (+/-): 0.2302 % / 2.9809 %
||T1||/||T2|| : 5.4902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 5 | 1 2 | 68 | | 0.962940 |
+-----------------------------------------------------------------------------+
| 5 5 1 1 | 1 1 3 2 | 29 15 | (-) 10619 | 0.116974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.196763
Printed all double excitations greater than 0.035839
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.953443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0955588189 2.6002877363
2 0.5952319180 16.1970844151
3 0.9493738942 25.8337777937
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.226258121037773
@@ 2 2 -198.726585021943833
@@ 2 3 -198.372443045769501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3833 %
Double Excitation Contribution : 15.6167 %
||T1||/||T2|| : 2.3245
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 | | 0.913294 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.360457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183721
Printed all double excitations greater than 0.079036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7598 %
Double Excitation Contribution : 88.2402 %
||T1||/||T2|| : 0.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.081136 |
| 5 6 | 1 1 | 52 | | 0.324935 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.903949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.068585
Printed all double excitations greater than 0.187872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9852 %
Double Excitation Contribution : 8.0148 %
||T1||/||T2|| : 3.3878
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 | | 0.633258 |
| 5 6 | 2 1 | 53 | | 0.715971 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.080300 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067414 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.056841 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077914 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.057541 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.064880 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.082077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.191818
Printed all double excitations greater than 0.056621
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095577 2.600779
2 0.595379 16.201097
3 0.949380 25.833939
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.372437122429744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3896 %
Double Excitation Contribution : 15.6104 %
||T1||/||T2|| : 2.3251
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 | | 0.913329 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.360372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183728
Printed all double excitations greater than 0.079020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7579 %
Double Excitation Contribution : 88.2421 %
||T1||/||T2|| : 0.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.081157 |
| 5 6 | 1 1 | 52 | | 0.324896 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.903949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.068580
Printed all double excitations greater than 0.187874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9875 %
Double Excitation Contribution : 8.0125 %
||T1||/||T2|| : 3.3883
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 | | 0.633265 |
| 5 6 | 2 1 | 53 | | 0.715982 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | 4913 | -0.080293 |
| 1 5 2 5 | 10 6 1 2 | 31 73 | 4927 | -0.067400 |
| 5 5 6 5 | 13 5 1 2 | 64 72 | 4892 | -0.056830 |
| 5 5 2 1 | 12 4 1 3 | 33 32 | 11525 | 0.077900 |
| 1 5 6 1 | 7 2 1 3 | 59 30 | 11415 | 0.057535 |
| 6 1 1 5 | 3 7 3 2 | 17 76 | 14501 | -0.064865 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | 14405 | 0.082064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191820
Printed all double excitations greater than 0.056613
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.595379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097080 2.641688
2 0.606980 16.516774
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097033 2.640410
2 0.606637 16.507419
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097035 2.640445
2 0.606647 16.507703
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.715169980982552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8690 %
Double Excitation Contribution : 15.1310 %
||T1||/||T2|| : 2.3683
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 | | 0.915947 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.354004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.184249
Printed all double excitations greater than 0.077797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6222 %
Double Excitation Contribution : 88.3778 %
||T1||/||T2|| : 0.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.082910 |
| 5 6 | 1 1 | 52 | | 0.321906 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | -0.903645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.068183
Printed all double excitations greater than 0.188019
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098904 2.691304
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098898 2.691142
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.222919289231044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4153 %
Double Excitation Contribution : 14.5847 %
||T1||/||T2|| : 2.4200
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 | | 0.918923 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | 11429 | 0.346606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.184841
Printed all double excitations greater than 0.076380
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.907809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0649757457 1.7680799809
2 0.5259200496 14.3110125333
3 0.9011288491 24.5209633355
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -199.256841194247301
@@ 2 2 -198.795896890363338
@@ 2 3 -198.420688090860892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8121 %
Double Excitation Contribution (+/-): 0.1717 % / 3.0162 %
||T1||/||T2|| : 5.5108
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 | | 0.976317 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.149882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.035709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1335 %
Double Excitation Contribution (+/-): 2.4298 % / 74.4367 %
||T1||/||T2|| : 0.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.145908 |
| 5 6 | 1 1 | 52 | | 0.440210 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.836715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.096195
Printed all double excitations greater than 0.175347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6969 %
Double Excitation Contribution (+/-): 0.3492 % / 2.9539 %
||T1||/||T2|| : 5.4106
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 | | 0.715052 |
| 5 6 | 2 1 | 53 | | 0.665292 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.037761 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.097167 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.060109 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.049529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.036349
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064992 1.768528
2 0.526172 14.317856
3 0.901123 24.520810
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -198.420693711889783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8142 %
Double Excitation Contribution (+/-): 0.1717 % / 3.0141 %
||T1||/||T2|| : 5.5126
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 | | 0.976329 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.149815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196788
Printed all double excitations greater than 0.035698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1330 %
Double Excitation Contribution (+/-): 2.4305 % / 74.4365 %
||T1||/||T2|| : 0.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.145991 |
| 5 6 | 1 1 | 52 | | 0.440163 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.836691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.096194
Printed all double excitations greater than 0.175348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6970 %
Double Excitation Contribution (+/-): 0.3492 % / 2.9538 %
||T1||/||T2|| : 5.4106
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 | | 0.715058 |
| 5 6 | 2 1 | 53 | | 0.665288 |
+-----------------------------------------------------------------------------+
| 2 5 1 5 | 3 6 3 2 | 17 73 | (-) 4913 | 0.037756 |
| 6 5 5 5 | 7 5 1 2 | 44 72 | (-) 4872 | 0.097168 |
| 6 5 1 1 | 6 3 1 3 | 6 31 | (-) 11430 | 0.060107 |
| 1 1 6 5 | 5 5 1 2 | 57 74 | (-) 14405 | -0.049529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.036349
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= 0.526172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066140 1.799748
2 0.538798 14.661452
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= 0.538798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066104 1.798793
2 0.538416 14.651031
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= 0.538416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066105 1.798807
2 0.538427 14.651335
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -198.783390268329157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9194 %
Double Excitation Contribution (+/-): 0.1711 % / 2.9095 %
||T1||/||T2|| : 5.6090
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 | | 0.976891 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.146668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0743 %
Double Excitation Contribution (+/-): 2.4504 % / 74.4753 %
||T1||/||T2|| : 0.5477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 23 | | -0.150067 |
| 5 6 | 1 1 | 52 | | 0.437197 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | 0.835781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.096071
Printed all double excitations greater than 0.175415
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067375 1.833374
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067375 1.833365
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -199.254442018055386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0233 %
Double Excitation Contribution (+/-): 0.1704 % / 2.8063 %
||T1||/||T2|| : 5.7091
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 | | 0.977447 |
+-----------------------------------------------------------------------------+
| 6 5 1 1 | 5 3 1 3 | 5 31 | (-) 11429 | -0.143498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034506
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.953443
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0955588189 2.6002877363
2 0.5952319180 16.1970844151
3 0.9493738942 25.8337777937
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.226258121037773
@@ 3 2 -198.726585021943833
@@ 3 3 -198.372443045769501
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3833 %
Double Excitation Contribution : 15.6167 %
||T1||/||T2|| : 2.3245
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 | | 0.913294 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.360457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183721
Printed all double excitations greater than 0.079036
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7598 %
Double Excitation Contribution : 88.2402 %
||T1||/||T2|| : 0.3651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.081136 |
| 5 7 | 1 1 | 55 | | 0.324935 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.903949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.068585
Printed all double excitations greater than 0.187872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9852 %
Double Excitation Contribution : 8.0148 %
||T1||/||T2|| : 3.3878
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 | | 0.633258 |
| 5 7 | 2 1 | 56 | | 0.715971 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.056841 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.080300 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067414 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.057541 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077914 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.082077 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.064880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.191818
Printed all double excitations greater than 0.056621
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.949374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.095577 2.600779
2 0.595379 16.201097
3 0.949380 25.833939
Converged root to diff. -0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.372437122429744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3896 %
Double Excitation Contribution : 15.6104 %
||T1||/||T2|| : 2.3251
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 | | 0.913329 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.360372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.183728
Printed all double excitations greater than 0.079020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7579 %
Double Excitation Contribution : 88.2421 %
||T1||/||T2|| : 0.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.081157 |
| 5 7 | 1 1 | 55 | | 0.324896 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.903949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.068580
Printed all double excitations greater than 0.187874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.8339 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9875 %
Double Excitation Contribution : 8.0125 %
||T1||/||T2|| : 3.3883
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 | | 0.633265 |
| 5 7 | 2 1 | 56 | | 0.715982 |
+-----------------------------------------------------------------------------+
| 3 5 1 5 | 2 10 1 2 | 2 77 | 5170 | -0.056830 |
| 1 5 3 5 | 6 10 1 2 | 30 77 | 5198 | -0.080293 |
| 7 5 5 5 | 7 10 2 2 | 51 77 | 5219 | -0.067400 |
| 7 5 1 1 | 7 7 1 3 | 7 35 | 11703 | 0.057535 |
| 3 5 5 1 | 4 8 2 3 | 49 36 | 11813 | 0.077900 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | 14693 | 0.082064 |
| 5 1 3 5 | 9 11 1 2 | 33 80 | 14789 | -0.064865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.191820
Printed all double excitations greater than 0.056613
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.595379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097080 2.641688
2 0.606980 16.516774
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097033 2.640410
2 0.606637 16.507419
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.606637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.097035 2.640445
2 0.606647 16.507703
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.715169980982552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8690 %
Double Excitation Contribution : 15.1310 %
||T1||/||T2|| : 2.3683
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 | | 0.915947 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.354004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.184249
Printed all double excitations greater than 0.077797
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.5077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6222 %
Double Excitation Contribution : 88.3778 %
||T1||/||T2|| : 0.3626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.082910 |
| 5 7 | 1 1 | 55 | | 0.321906 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | -0.903645 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.068183
Printed all double excitations greater than 0.188019
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.097035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098904 2.691304
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.098904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.098898 2.691142
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.222919289231044
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4153 %
Double Excitation Contribution : 14.5847 %
||T1||/||T2|| : 2.4200
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 | | 0.918923 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | 11717 | 0.346606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.184841
Printed all double excitations greater than 0.076380
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.907809
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0649757457 1.7680799809
2 0.5259200496 14.3110125333
3 0.9011288491 24.5209633355
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -199.256841194247301
@@ 3 2 -198.795896890363338
@@ 3 3 -198.420688090860892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8121 %
Double Excitation Contribution (+/-): 0.1717 % / 3.0162 %
||T1||/||T2|| : 5.5108
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 | | 0.976317 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.149882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196786
Printed all double excitations greater than 0.035709
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1335 %
Double Excitation Contribution (+/-): 2.4298 % / 74.4367 %
||T1||/||T2|| : 0.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.145908 |
| 5 7 | 1 1 | 55 | | 0.440210 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.836715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.096195
Printed all double excitations greater than 0.175347
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6969 %
Double Excitation Contribution (+/-): 0.3492 % / 2.9539 %
||T1||/||T2|| : 5.4106
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 | | 0.715052 |
| 5 7 | 2 1 | 56 | | 0.665292 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.037761 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.097167 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.060109 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.049529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.036349
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.901129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.064992 1.768528
2 0.526172 14.317856
3 0.901123 24.520810
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -198.420693711889783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8142 %
Double Excitation Contribution (+/-): 0.1717 % / 3.0141 %
||T1||/||T2|| : 5.5126
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 | | 0.976329 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.149815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196788
Printed all double excitations greater than 0.035698
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1330 %
Double Excitation Contribution (+/-): 2.4305 % / 74.4365 %
||T1||/||T2|| : 0.5486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.145991 |
| 5 7 | 1 1 | 55 | | 0.440163 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.836691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.096194
Printed all double excitations greater than 0.175348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.5208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6970 %
Double Excitation Contribution (+/-): 0.3492 % / 2.9538 %
||T1||/||T2|| : 5.4106
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 | | 0.715058 |
| 5 7 | 2 1 | 56 | | 0.665288 |
+-----------------------------------------------------------------------------+
| 1 5 3 5 | 6 10 1 2 | 30 77 | (-) 5198 | 0.037756 |
| 5 5 7 5 | 3 9 1 2 | 57 76 | (-) 5157 | 0.097168 |
| 8 5 2 1 | 1 7 1 3 | 22 35 | (-) 11718 | 0.060107 |
| 7 1 1 5 | 5 10 1 2 | 5 79 | (-) 14693 | -0.049529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196669
Printed all double excitations greater than 0.036349
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= 0.526172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066140 1.799748
2 0.538798 14.661452
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= 0.538798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066104 1.798793
2 0.538416 14.651031
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= 0.538416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.066105 1.798807
2 0.538427 14.651335
Converged root to diff. -0.000011 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -198.783390268329185
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.7988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9194 %
Double Excitation Contribution (+/-): 0.1711 % / 2.9095 %
||T1||/||T2|| : 5.6090
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 | | 0.976891 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.146668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0743 %
Double Excitation Contribution (+/-): 2.4504 % / 74.4753 %
||T1||/||T2|| : 0.5477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 26 | | -0.150067 |
| 5 7 | 1 1 | 55 | | 0.437197 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | 0.835781 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.096071
Printed all double excitations greater than 0.175415
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.066105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067375 1.833374
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.067375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.067375 1.833365
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -199.254442018055386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 1.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0233 %
Double Excitation Contribution (+/-): 0.1704 % / 2.8063 %
||T1||/||T2|| : 5.7091
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 | | 0.977447 |
+-----------------------------------------------------------------------------+
| 7 5 1 1 | 7 7 3 3 | 21 35 | (-) 11717 | -0.143498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197001
Printed all double excitations greater than 0.034506
*******************************************************************************
--------------------------
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= 1.066418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1935028732 5.2654810277
2 0.5762217049 15.6797902017
3 1.0213729944 27.7929729730
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.128314066781485
@@ 4 2 -198.745595235074290
@@ 4 3 -198.300443945533999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0308 %
Double Excitation Contribution : 99.9692 %
||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 3 | 1 1 | 17 | | -0.006470 |
| 3 2 | 1 1 | 10 | | -0.006470 |
| 6 7 | 1 1 | 37 | | 0.009161 |
| 7 6 | 1 1 | 30 | | 0.009161 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.852142 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.503223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.003508
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0729 %
Double Excitation Contribution : 99.9271 %
||T1||/||T2|| : 0.0270
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 | | -0.015794 |
| 3 2 | 1 1 | 10 | | -0.015794 |
| 6 7 | 1 1 | 37 | | -0.008406 |
| 7 6 | 1 1 | 30 | | -0.008406 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.497920 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.845952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.005401
Printed all double excitations greater than 0.199927
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.7930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2842 %
Double Excitation Contribution : 99.7158 %
||T1||/||T2|| : 0.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 17 | | 0.034052 |
| 3 2 | 1 1 | 10 | | -0.034052 |
| 6 7 | 1 1 | 37 | | 0.015521 |
| 7 6 | 1 1 | 30 | | -0.015521 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.472657 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.472657 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500413 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.010663
Printed all double excitations greater than 0.199716
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= 1.021373
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195050 5.307577
2 0.580242 15.789198
3 1.022793 27.831606
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= 1.022793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.195002 5.306267
2 0.580118 15.785817
3 1.022749 27.830406
Converged root to diff. 0.000044 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.299068300001352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0310 %
Double Excitation Contribution : 99.9690 %
||T1||/||T2|| : 0.0176
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 | | -0.006502 |
| 3 2 | 1 1 | 10 | | -0.006502 |
| 6 7 | 1 1 | 37 | | 0.009203 |
| 7 6 | 1 1 | 30 | | 0.009203 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.851229 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.504719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.003521
Printed all double excitations greater than 0.199969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0752 %
Double Excitation Contribution : 99.9248 %
||T1||/||T2|| : 0.0274
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 | | -0.016046 |
| 3 2 | 1 1 | 10 | | -0.016046 |
| 6 7 | 1 1 | 37 | | -0.008592 |
| 7 6 | 1 1 | 30 | | -0.008592 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.499159 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.844842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.005485
Printed all double excitations greater than 0.199925
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.8304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.3079 %
Double Excitation Contribution : 99.6921 %
||T1||/||T2|| : 0.0556
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 | | 0.035481 |
| 3 2 | 1 1 | 10 | | -0.035481 |
| 6 7 | 1 1 | 37 | | 0.016113 |
| 7 6 | 1 1 | 30 | | -0.016113 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | 1684 | 0.472892 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | 3694 | -0.472892 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | 10394 | 0.500033 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | 12471 | -0.500033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.011097
Printed all double excitations greater than 0.199692
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= 0.580118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208418 5.671344
2 0.613026 16.681299
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= 0.613026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207517 5.646834
2 0.610922 16.624046
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= 0.610922
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207575 5.648412
2 0.611058 16.627745
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= 0.611058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207572 5.648310
2 0.611050 16.627505
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.710767352126993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0331 %
Double Excitation Contribution : 99.9669 %
||T1||/||T2|| : 0.0182
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 | | -0.006828 |
| 3 2 | 1 1 | 10 | | -0.006828 |
| 6 7 | 1 1 | 37 | | 0.009516 |
| 7 6 | 1 1 | 30 | | 0.009516 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.844512 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.515505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.003636
Printed all double excitations greater than 0.199967
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.6275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0952 %
Double Excitation Contribution : 99.9048 %
||T1||/||T2|| : 0.0309
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 | | -0.018088 |
| 3 2 | 1 1 | 10 | | -0.018088 |
| 6 7 | 1 1 | 37 | | -0.010097 |
| 7 6 | 1 1 | 30 | | -0.010097 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | -0.507884 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.836549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.006171
Printed all double excitations greater than 0.199905
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217766 5.925725
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217529 5.919270
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.217529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.217535 5.919421
Converged root to diff. -0.000006 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.104282211272107
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0346 %
Double Excitation Contribution : 99.9654 %
||T1||/||T2|| : 0.0186
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 | | -0.007057 |
| 3 2 | 1 1 | 10 | | -0.007057 |
| 6 7 | 1 1 | 37 | | 0.009745 |
| 7 6 | 1 1 | 30 | | 0.009745 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | 3724 | 0.840162 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | 10363 | -0.522326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.003719
Printed all double excitations greater than 0.199965
*******************************************************************************
--------------------------
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= 1.032129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1827933758 4.9740607806
2 0.4959454068 13.4953610109
3 1.0107428676 27.5037125069
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -199.139023564131861
@@ 4 2 -198.825871533183715
@@ 4 3 -198.311074072389459
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1171 %
Double Excitation Contribution (+/-): 0.0726 % / 99.8103 %
||T1||/||T2|| : 0.0342
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 | | 0.011241 |
| 3 2 | 1 1 | 10 | | -0.011241 |
| 6 7 | 1 1 | 37 | | -0.018577 |
| 6 7 | 5 1 | 41 | | 0.007181 |
| 7 6 | 1 1 | 30 | | 0.018577 |
| 7 6 | 5 1 | 34 | | -0.007181 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.889462 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.431412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.006844
Printed all double excitations greater than 0.199883
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.4954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2281 %
Double Excitation Contribution (+/-): 0.0862 % / 99.6857 %
||T1||/||T2|| : 0.0478
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 | | 0.028802 |
| 3 2 | 1 1 | 10 | | -0.028802 |
| 6 7 | 1 1 | 37 | | 0.012191 |
| 7 6 | 1 1 | 30 | | -0.012191 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.425762 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.884043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.009553
Printed all double excitations greater than 0.199772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2754 %
Double Excitation Contribution (+/-): 32.5689 % / 67.1557 %
||T1||/||T2|| : 0.0526
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 | | -0.035877 |
| 3 2 | 1 1 | 10 | | -0.035877 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.396427 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.351630 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.396427 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.351632 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.397183 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.397181 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.010496
Printed all double excitations greater than 0.199724
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= 1.010743
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183609 4.996263
2 0.497840 13.546918
3 1.011436 27.522566
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= 1.011436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.183583 4.995549
2 0.497779 13.545261
3 1.011413 27.521960
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -198.310403480884389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1176 %
Double Excitation Contribution (+/-): 0.0726 % / 99.8098 %
||T1||/||T2|| : 0.0343
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 | | 0.011276 |
| 3 2 | 1 1 | 10 | | -0.011276 |
| 6 7 | 1 1 | 37 | | -0.018624 |
| 6 7 | 5 1 | 41 | | 0.007178 |
| 7 6 | 1 1 | 30 | | 0.018624 |
| 7 6 | 5 1 | 34 | | -0.007178 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.888816 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.432706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.006858
Printed all double excitations greater than 0.199882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2313 %
Double Excitation Contribution (+/-): 0.0862 % / 99.6825 %
||T1||/||T2|| : 0.0482
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 | | 0.029000 |
| 3 2 | 1 1 | 10 | | -0.029000 |
| 6 7 | 1 1 | 37 | | 0.012350 |
| 7 6 | 1 1 | 30 | | -0.012350 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.426927 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.883295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.009619
Printed all double excitations greater than 0.199769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5220 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2857 %
Double Excitation Contribution (+/-): 32.5173 % / 67.1970 %
||T1||/||T2|| : 0.0535
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 | | -0.036585 |
| 3 2 | 1 1 | 10 | | -0.036585 |
+-----------------------------------------------------------------------------+
| 8 1 6 2 | 1 4 1 1 | 52 25 | (+) 1684 | -0.396101 |
| 8 1 6 2 | 1 4 1 1 | 52 25 | (-) 1684 | -0.352063 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (+) 3694 | -0.396101 |
| 4 5 2 6 | 1 4 1 1 | 22 55 | (-) 3694 | 0.352066 |
| 4 5 6 2 | 1 4 1 1 | 53 25 | (-) 10394 | -0.397305 |
| 8 1 2 6 | 1 4 1 1 | 22 56 | (-) 12471 | 0.397302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.010691
Printed all double excitations greater than 0.199714
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= 0.497779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200369 5.452322
2 0.535265 14.565309
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= 0.535265
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199296 5.423110
2 0.532957 14.502502
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= 0.532957
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199362 5.424920
2 0.533101 14.506408
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= 0.533101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.199358 5.424807
2 0.533092 14.506165
Converged root to diff. 0.000009 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -198.788725164073782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1271 %
Double Excitation Contribution (+/-): 0.0715 % / 99.8014 %
||T1||/||T2|| : 0.0357
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 | | 0.012011 |
| 3 2 | 1 1 | 10 | | -0.012011 |
| 6 7 | 1 1 | 37 | | -0.019411 |
| 6 7 | 5 1 | 41 | | 0.007131 |
| 7 6 | 1 1 | 30 | | 0.019411 |
| 7 6 | 5 1 | 34 | | -0.007131 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.877366 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.454842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.007130
Printed all double excitations greater than 0.199873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2984 %
Double Excitation Contribution (+/-): 0.0862 % / 99.6154 %
||T1||/||T2|| : 0.0547
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 | | 0.032868 |
| 3 2 | 1 1 | 10 | | -0.032868 |
| 6 7 | 1 1 | 37 | | 0.015474 |
| 7 6 | 1 1 | 30 | | -0.015474 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | -0.446628 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.869900 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.010925
Printed all double excitations greater than 0.199701
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.199358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208275 5.667445
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208275
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208054 5.661434
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.208054
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.208059 5.661583
Converged root to diff. -0.000005 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -199.113757573885238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1322 %
Double Excitation Contribution (+/-): 0.0710 % / 99.7968 %
||T1||/||T2|| : 0.0364
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 | | 0.012392 |
| 3 2 | 1 1 | 10 | | -0.012392 |
| 6 7 | 1 1 | 37 | | -0.019819 |
| 7 6 | 1 1 | 30 | | 0.019819 |
+-----------------------------------------------------------------------------+
| 8 5 6 6 | 1 4 1 1 | 52 55 | (-) 3724 | 0.872117 |
| 8 5 2 2 | 1 4 1 1 | 22 25 | (-) 10363 | -0.464549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.007272
Printed all double excitations greater than 0.199868
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 20313
Converging for 3 roots.
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.857791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4694003944 12.7730344805
2 0.5689593278 15.4821708680
3 0.6424512487 17.4819877647
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -198.852416545551677
@@ 5 2 -198.752857612180264
@@ 5 3 -198.679365691252315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8105 %
Double Excitation Contribution : 10.1895 %
||T1||/||T2|| : 2.9688
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 | | 0.911370 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.110693 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.173750 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.173750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.189537
Printed all double excitations greater than 0.063842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.4822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0816 %
Double Excitation Contribution : 99.9184 %
||T1||/||T2|| : 0.0286
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 | | 0.015762 |
| 3 7 | 1 1 | 90 | | -0.015762 |
| 6 2 | 1 1 | 43 | | 0.010644 |
| 7 3 | 1 1 | 50 | | -0.010644 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.692573 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.692573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.005712
Printed all double excitations greater than 0.199918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.1442 %
Double Excitation Contribution : 92.8558 %
||T1||/||T2|| : 0.2774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.147433 |
| 5 1 | 1 3 | 29 | | 0.217916 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.654192 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.654192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.053457
Printed all double excitations greater than 0.192723
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.642451
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473306 12.879312
2 0.584936 15.916907
3 0.655956 17.849474
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473082 12.873222
2 0.584005 15.891574
3 0.655168 17.828021
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 26 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 27 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.655168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.473094 12.873555
2 0.584059 15.893067
3 0.655214 17.829283
Converged root to diff. -0.000046 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -198.666602809252936
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3091 %
Double Excitation Contribution : 9.6909 %
||T1||/||T2|| : 3.0527
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 | | 0.912710 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.112472 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.165378 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.165378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.190062
Printed all double excitations greater than 0.062260
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0920 %
Double Excitation Contribution : 99.9080 %
||T1||/||T2|| : 0.0304
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 | | 0.016952 |
| 3 7 | 1 1 | 90 | | -0.016952 |
| 6 2 | 1 1 | 43 | | 0.011215 |
| 7 3 | 1 1 | 50 | | -0.011215 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691671 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.006067
Printed all double excitations greater than 0.199908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.6041 %
Double Excitation Contribution : 93.3959 %
||T1||/||T2|| : 0.2659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 5 1 | 1 2 | 15 | | 0.151204 |
| 5 1 | 1 3 | 29 | | 0.202978 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | -0.655496 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.655496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.051397
Printed all double excitations greater than 0.193283
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= 0.584059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474242 12.904774
2 0.588862 16.023759
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= 0.588862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474167 12.902728
2 0.588545 16.015135
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= 0.588545
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.474171 12.902855
2 0.588566 16.015708
Converged root to diff. -0.000021 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -198.733250479440585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4516 %
Double Excitation Contribution : 9.5484 %
||T1||/||T2|| : 3.0778
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 | | 0.913077 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.112970 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.162913 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.162913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.190212
Printed all double excitations greater than 0.061801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0954 %
Double Excitation Contribution : 99.9046 %
||T1||/||T2|| : 0.0309
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 | | 0.017312 |
| 3 7 | 1 1 | 90 | | -0.017312 |
| 6 2 | 1 1 | 43 | | 0.011394 |
| 7 3 | 1 1 | 50 | | -0.011394 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.691392 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | -0.691392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.006176
Printed all double excitations greater than 0.199905
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.474171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475884 12.949466
Vector nr. 25 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.475884
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.475861 12.948843
Converged root to diff. 0.000023 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -198.845955702968837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.9488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6515 %
Double Excitation Contribution : 9.3485 %
||T1||/||T2|| : 3.1140
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 | | 0.913520 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 12 3 3 3 | 40 29 | 2728 | 0.113681 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | 10600 | 0.159363 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | 15431 | 0.159363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.190422
Printed all double excitations greater than 0.061151
*******************************************************************************
--------------------------
Symmetry class Nr.: 5
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 40530
Converging for 3 roots.
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 5
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.369882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1427891584 3.8854906508
2 0.2351984680 6.4000758789
3 0.2369622864 6.4480718184
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 5 1 -199.179027781536917
@@ 5 2 -199.086618471937641
@@ 5 3 -199.084854653562900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4359 %
Double Excitation Contribution (+/-): 0.1103 % / 0.4537 %
||T1||/||T2|| : 13.2771
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 | | 0.987886 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003575 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009838 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010482 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011471 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006452 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003711 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004982 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008619 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008619 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003352 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003359 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.012331 |
| 5 1 1 1 | 12 3 1 3 | 12 29 | (-) 2700 | -0.003009 |
| 5 1 1 1 | 5 3 2 3 | 19 29 | (-) 2707 | -0.003009 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010539 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004458 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005736 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005736 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007893 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004884 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003398 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003398 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011642 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011703 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004486 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003172 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005306 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003871 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003488 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004395 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004722 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005867 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003226 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003731 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003113 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004144 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007490 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004144 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007490 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004395 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003847 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004722 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005867 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003226 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003731 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003113 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004920 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011169 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003911 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005931 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004429 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005737 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003232 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003367 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005931 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004429 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005737 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003232 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003367 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004727 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003445 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003193 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003593 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003006 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005505 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007257 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003938 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003039 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004253 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005477 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003336 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004094 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005701 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008199 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005505 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007257 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004253 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005477 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003336 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004094 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003938 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003039 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005701 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008199 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003303 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003303 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008163 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003134 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003229 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003229 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004748 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004183 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009349 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003262 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004428 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003331 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003772 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.013076 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003895 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004021 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004339 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003598 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003303 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003303 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003229 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008163 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003134 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003229 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004748 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004183 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009349 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003262 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004428 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003331 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003772 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.013076 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003895 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004021 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004339 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.199435
Printed all double excitations greater than 0.003004
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1530 %
Double Excitation Contribution (+/-): 0.0687 % / 99.7783 %
||T1||/||T2|| : 0.0392
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 | | 0.020804 |
| 3 7 | 1 1 | 90 | | -0.020804 |
| 6 2 | 1 1 | 43 | | -0.014689 |
| 7 3 | 1 1 | 50 | | 0.014689 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699387 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.699387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.007824
Printed all double excitations greater than 0.199847
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6785 %
Double Excitation Contribution (+/-): 0.0683 % / 99.2532 %
||T1||/||T2|| : 0.0827
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 | | 0.020285 |
| 3 7 | 1 1 | 90 | | 0.020285 |
| 5 1 | 1 3 | 29 | | 0.071345 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697496 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.016474
Printed all double excitations greater than 0.199320
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142968 3.890369
2 0.238143 6.480207
3 0.239894 6.527841
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 29 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 30 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142965 3.890284
2 0.238081 6.478523
3 0.239832 6.526166
Converged root to diff. 0.000062 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 3 -199.081984763174688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4388 %
Double Excitation Contribution (+/-): 0.1102 % / 0.4510 %
||T1||/||T2|| : 13.3112
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 | | 0.987894 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003574 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009820 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010462 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011460 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006448 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003708 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004980 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008618 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008618 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003351 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003363 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.012318 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010513 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004447 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005726 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005726 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007887 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004880 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003393 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003393 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011623 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011696 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004483 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003171 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005297 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003866 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003484 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004383 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004713 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005856 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003221 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003726 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003112 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004145 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007483 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004145 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007483 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004383 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003843 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004713 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005856 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003221 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003726 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003112 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004922 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011149 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003911 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005936 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004424 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005739 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003238 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003371 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005936 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004424 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005739 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003238 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003371 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004729 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003448 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003194 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003595 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003005 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005495 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007256 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003936 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003040 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004250 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005481 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003335 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004098 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005695 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008188 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005495 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007256 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004250 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005481 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003335 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004098 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003936 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003040 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005695 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008188 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003303 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003303 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008149 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003133 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003228 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003228 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004741 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004178 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009334 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003262 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004421 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003330 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003769 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012691 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003846 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004008 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004338 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003598 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003303 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003303 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003228 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008149 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003133 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003228 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004741 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004178 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009334 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003262 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004421 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003330 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003769 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012691 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003846 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004008 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004338 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1553 %
Double Excitation Contribution (+/-): 0.0684 % / 99.7762 %
||T1||/||T2|| : 0.0394
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 | | 0.021000 |
| 3 7 | 1 1 | 90 | | -0.021000 |
| 6 2 | 1 1 | 43 | | -0.014791 |
| 7 3 | 1 1 | 50 | | 0.014791 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699366 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.699366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.007882
Printed all double excitations greater than 0.199845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.6542 %
Double Excitation Contribution (+/-): 0.0681 % / 99.2778 %
||T1||/||T2|| : 0.0811
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 | | 0.020511 |
| 3 7 | 1 1 | 90 | | 0.020511 |
| 5 1 | 1 3 | 29 | | 0.069463 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.697569 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | 0.697569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9894
Printed all single excitations greater than 0.016176
Printed all double excitations greater than 0.199345
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= 0.238081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142967 3.890334
2 0.238120 6.479587
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 2 -199.083696476672372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4388 %
Double Excitation Contribution (+/-): 0.1102 % / 0.4510 %
||T1||/||T2|| : 13.3112
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 | | 0.987894 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003574 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009820 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010462 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011460 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006448 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003708 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004980 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008618 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008618 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003351 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003363 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.012318 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010513 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004447 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005726 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005726 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007887 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004880 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003393 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003393 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011623 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011696 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004483 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003171 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005297 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003866 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003484 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004383 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004713 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005856 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003221 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003726 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003112 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004145 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007483 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004145 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007483 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004383 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003843 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004713 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005856 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003221 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003726 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003112 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004922 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011149 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003911 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005936 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004424 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005739 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003238 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003371 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005936 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004424 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005739 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003238 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003371 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004729 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003448 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003194 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003595 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003005 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005495 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007256 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003936 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003040 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004250 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005481 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003335 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004098 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005695 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008188 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005495 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007256 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004250 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005481 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003335 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004098 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003936 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003040 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005695 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008188 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003303 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003303 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008149 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003133 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003228 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003228 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004741 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004178 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009334 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003262 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004421 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003330 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003769 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012691 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003846 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004008 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004338 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003598 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003303 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003303 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003228 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008149 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003133 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003228 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004741 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004178 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009334 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003262 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004421 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003330 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003769 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012691 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003846 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004008 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004338 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199438
Printed all double excitations greater than 0.002997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1553 %
Double Excitation Contribution (+/-): 0.0684 % / 99.7762 %
||T1||/||T2|| : 0.0394
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 | | 0.021000 |
| 3 7 | 1 1 | 90 | | -0.021000 |
| 6 2 | 1 1 | 43 | | -0.014791 |
| 7 3 | 1 1 | 50 | | 0.014791 |
+-----------------------------------------------------------------------------+
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | 0.699366 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.699366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.007882
Printed all double excitations greater than 0.199845
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143088 3.893612
Vector nr. 28 of symmetry 5 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143087 3.893608
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 5 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 5 1 -199.178729456524280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4395 %
Double Excitation Contribution (+/-): 0.1101 % / 0.4504 %
||T1||/||T2|| : 13.3199
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 | | 0.987896 |
+-----------------------------------------------------------------------------+
| 5 1 1 1 | 1 2 1 2 | 1 15 | (-) 1345 | 0.003575 |
| 5 1 1 1 | 13 2 1 2 | 13 15 | (-) 1357 | 0.009811 |
| 5 1 1 1 | 14 2 1 2 | 14 15 | (-) 1358 | -0.010450 |
| 5 1 1 1 | 1 2 2 2 | 15 15 | (-) 1359 | 0.011454 |
| 5 1 1 1 | 3 2 2 2 | 17 15 | (-) 1361 | 0.006445 |
| 5 1 1 1 | 4 2 2 2 | 18 15 | (-) 1362 | -0.003706 |
| 5 1 1 1 | 8 2 2 2 | 22 15 | (-) 1366 | -0.004979 |
| 5 1 1 1 | 13 2 2 2 | 27 15 | (-) 1371 | -0.008612 |
| 5 1 1 1 | 6 2 3 2 | 34 15 | (-) 1378 | -0.008612 |
| 5 1 1 1 | 14 3 1 2 | 14 16 | (-) 1454 | -0.003350 |
| 5 1 1 1 | 12 4 1 2 | 12 17 | (-) 1548 | -0.003365 |
| 5 1 1 1 | 1 3 1 3 | 1 29 | (-) 2689 | 0.012311 |
| 5 1 1 1 | 12 3 3 3 | 40 29 | (-) 2728 | 0.010491 |
| 5 1 1 1 | 13 3 3 3 | 41 29 | (+) 2729 | 0.004438 |
| 5 1 1 1 | 11 4 1 3 | 11 30 | (-) 2795 | 0.005719 |
| 5 1 1 1 | 4 4 2 3 | 18 30 | (-) 2802 | 0.005719 |
| 5 1 1 1 | 11 4 3 3 | 39 30 | (-) 2823 | -0.007881 |
| 5 1 1 1 | 12 4 3 3 | 40 30 | (-) 2824 | 0.004876 |
| 5 1 1 1 | 10 5 1 3 | 10 31 | (-) 2890 | -0.003391 |
| 5 1 1 1 | 3 5 2 3 | 17 31 | (-) 2897 | -0.003391 |
| 5 1 1 1 | 10 5 3 3 | 38 31 | (-) 2918 | -0.011614 |
| 5 1 1 1 | 8 7 3 3 | 36 33 | (-) 3108 | 0.011691 |
| 5 1 1 1 | 7 8 3 3 | 35 34 | (-) 3203 | -0.004482 |
| 5 1 1 1 | 2 13 3 3 | 30 39 | (-) 3678 | -0.003171 |
| 7 1 3 1 | 5 2 1 2 | 54 15 | (-) 1398 | -0.005289 |
| 7 1 3 1 | 6 2 1 2 | 55 15 | (-) 1399 | 0.003862 |
| 7 1 3 1 | 4 3 1 2 | 53 16 | (-) 1493 | -0.003480 |
| 7 1 3 1 | 5 3 1 3 | 54 29 | (-) 2742 | -0.004376 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (+) 2837 | -0.004707 |
| 7 1 3 1 | 4 4 1 3 | 53 30 | (-) 2837 | 0.005849 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (+) 2932 | 0.003218 |
| 7 1 3 1 | 3 5 1 3 | 52 31 | (-) 2932 | -0.003723 |
| 7 1 3 1 | 2 7 1 3 | 51 33 | (+) 3123 | -0.003111 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (+) 1413 | 0.004144 |
| 1 1 5 1 | 13 2 1 2 | 69 15 | (-) 1413 | -0.007481 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (+) 1420 | 0.004144 |
| 1 1 5 1 | 7 2 2 2 | 76 15 | (-) 1420 | -0.007481 |
| 1 1 5 1 | 5 3 1 3 | 61 29 | (-) 2749 | -0.004376 |
| 1 1 5 1 | 12 3 2 3 | 81 29 | (-) 2769 | 0.003840 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (+) 2844 | -0.004707 |
| 1 1 5 1 | 4 4 1 3 | 60 30 | (-) 2844 | 0.005849 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (+) 2939 | 0.003218 |
| 1 1 5 1 | 3 5 1 3 | 59 31 | (-) 2939 | -0.003723 |
| 1 1 5 1 | 2 7 1 3 | 58 33 | (+) 3130 | -0.003111 |
| 2 1 6 1 | 2 2 1 3 | 84 28 | (+) 2676 | 0.004922 |
| 3 1 7 1 | 7 2 1 3 | 96 28 | (-) 2688 | 0.011138 |
| 3 1 7 1 | 7 3 1 3 | 96 29 | (-) 2784 | -0.003911 |
| 5 2 1 2 | 11 5 2 1 | 25 44 | (-) 4153 | 0.005935 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (+) 4018 | -0.004421 |
| 1 2 5 2 | 13 3 2 1 | 82 42 | (-) 4018 | -0.005740 |
| 2 2 6 2 | 1 3 1 1 | 83 42 | (-) 4019 | -0.003241 |
| 2 2 6 2 | 4 3 1 1 | 86 42 | (-) 4022 | -0.003373 |
| 5 3 1 3 | 4 5 2 1 | 18 51 | (-) 4818 | 0.005935 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (+) 4683 | -0.004421 |
| 1 3 5 3 | 6 3 2 1 | 75 49 | (-) 4683 | -0.005740 |
| 1 3 5 3 | 7 3 2 1 | 76 49 | (-) 4684 | -0.003241 |
| 1 3 5 3 | 10 3 2 1 | 79 49 | (-) 4687 | -0.003373 |
| 7 5 3 5 | 6 2 1 2 | 55 69 | (-) 6583 | -0.004729 |
| 7 5 3 5 | 7 2 1 2 | 56 69 | (-) 6584 | -0.003451 |
| 7 5 3 5 | 2 6 1 2 | 51 73 | (-) 6963 | -0.003195 |
| 3 5 7 5 | 6 2 1 2 | 95 69 | (-) 6623 | -0.003595 |
| 3 5 7 5 | 5 3 1 2 | 94 70 | (-) 6718 | -0.003005 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (+) 7818 | -0.005488 |
| 5 6 1 6 | 14 1 3 1 | 42 82 | (-) 7818 | -0.007254 |
| 5 6 1 6 | 14 2 3 1 | 42 83 | (+) 7914 | 0.003934 |
| 5 6 1 6 | 12 3 3 1 | 40 84 | (-) 8008 | -0.003040 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (+) 7819 | -0.004247 |
| 6 6 2 6 | 1 1 1 1 | 43 82 | (-) 7819 | -0.005484 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (+) 7822 | -0.003335 |
| 6 6 2 6 | 4 1 1 1 | 46 82 | (-) 7822 | -0.004101 |
| 1 6 5 6 | 13 1 2 1 | 82 82 | (-) 7858 | -0.005688 |
| 1 6 5 6 | 12 2 2 1 | 81 83 | (-) 7953 | 0.008183 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (+) 8483 | -0.005488 |
| 5 7 1 7 | 7 1 3 1 | 35 89 | (-) 8483 | -0.007254 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (+) 8484 | -0.004247 |
| 5 7 1 7 | 8 1 3 1 | 36 89 | (-) 8484 | -0.005484 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (+) 8487 | -0.003335 |
| 5 7 1 7 | 11 1 3 1 | 39 89 | (-) 8487 | -0.004101 |
| 5 7 1 7 | 7 2 3 1 | 35 90 | (+) 8579 | 0.003934 |
| 5 7 1 7 | 5 3 3 1 | 33 91 | (-) 8673 | -0.003040 |
| 1 7 5 7 | 6 1 2 1 | 75 89 | (-) 8523 | -0.005688 |
| 1 7 5 7 | 5 2 2 1 | 74 90 | (-) 8618 | 0.008183 |
| 5 2 2 1 | 4 2 1 3 | 25 16 | (-) 10165 | -0.003302 |
| 5 2 2 1 | 14 2 1 3 | 35 16 | (-) 10175 | 0.003302 |
| 2 2 5 1 | 7 1 2 3 | 52 15 | (-) 10124 | -0.008140 |
| 2 2 5 1 | 7 5 2 3 | 52 19 | (-) 10396 | 0.003133 |
| 1 2 6 1 | 3 2 1 3 | 55 16 | (-) 10195 | -0.003227 |
| 4 2 7 1 | 1 2 1 3 | 66 16 | (-) 10206 | 0.003227 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (+) 10557 | -0.004738 |
| 6 1 1 2 | 2 1 2 1 | 9 22 | (-) 10557 | -0.004177 |
| 6 1 1 2 | 1 1 3 1 | 15 22 | (-) 10563 | 0.009322 |
| 6 1 1 2 | 4 1 3 1 | 18 22 | (-) 10566 | -0.003262 |
| 6 1 1 2 | 1 2 3 1 | 15 23 | (+) 10631 | 0.004417 |
| 6 1 1 2 | 2 5 3 1 | 16 26 | (+) 10836 | 0.003330 |
| 2 1 5 2 | 1 1 2 1 | 46 22 | (-) 10594 | -0.003769 |
| 2 1 5 2 | 7 1 2 1 | 52 22 | (-) 10600 | -0.012665 |
| 1 1 6 2 | 1 1 1 1 | 53 22 | (-) 10601 | 0.003833 |
| 2 6 5 5 | 7 2 2 2 | 52 46 | (+) 12232 | 0.004000 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (+) 12300 | -0.004334 |
| 2 6 5 5 | 7 3 2 2 | 52 47 | (-) 12300 | 0.003596 |
| 8 3 2 1 | 1 2 1 3 | 22 16 | (-) 14786 | 0.003302 |
| 5 3 3 1 | 4 2 1 3 | 28 16 | (-) 14792 | 0.003302 |
| 3 3 5 1 | 7 2 2 3 | 52 16 | (-) 14816 | 0.003227 |
| 4 3 6 1 | 3 1 1 3 | 55 15 | (-) 14751 | -0.008140 |
| 4 3 6 1 | 3 5 1 3 | 55 19 | (-) 15023 | 0.003133 |
| 1 3 7 1 | 3 2 1 3 | 58 16 | (-) 14822 | 0.003227 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (+) 15385 | -0.004738 |
| 7 1 1 3 | 2 1 2 1 | 9 25 | (-) 15385 | -0.004177 |
| 7 1 1 3 | 1 1 3 1 | 15 25 | (-) 15391 | 0.009322 |
| 7 1 1 3 | 4 1 3 1 | 18 25 | (-) 15394 | -0.003262 |
| 7 1 1 3 | 1 2 3 1 | 15 26 | (+) 15459 | 0.004417 |
| 7 1 1 3 | 2 5 3 1 | 16 29 | (+) 15664 | 0.003330 |
| 3 1 5 3 | 1 1 2 1 | 46 25 | (-) 15422 | -0.003769 |
| 4 1 6 3 | 3 1 1 1 | 55 25 | (-) 15431 | -0.012665 |
| 1 1 7 3 | 1 1 1 1 | 56 25 | (-) 15432 | 0.003833 |
| 4 7 6 5 | 3 2 1 2 | 55 46 | (+) 16859 | 0.004000 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (+) 16927 | -0.004334 |
| 4 7 6 5 | 3 3 1 2 | 55 47 | (-) 16927 | 0.003596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.002995
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.886908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1477228781 4.0197439924
2 0.5413586887 14.7311192731
3 0.8833823391 24.0380562335
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.174094061863201
@@ 6 2 -198.780458251278532
@@ 6 3 -198.438434600859438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3718 %
Double Excitation Contribution : 27.6282 %
||T1||/||T2|| : 1.6185
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 | | 0.845928 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.497959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.170143
Printed all double excitations greater than 0.105125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9144 %
Double Excitation Contribution : 77.0856 %
||T1||/||T2|| : 0.5452
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 | | 0.464047 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.841818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.095738
Printed all double excitations greater than 0.175597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8749 %
Double Excitation Contribution : 9.1251 %
||T1||/||T2|| : 3.1558
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 | | 0.940719 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.184564 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065936 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.072761 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.067570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060416
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 32 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 33 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.883382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147749 4.020466
2 0.541474 14.734264
3 0.883383 24.038064
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.438434314629433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3841 %
Double Excitation Contribution : 27.6159 %
||T1||/||T2|| : 1.6190
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 | | 0.846000 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.497834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.170158
Printed all double excitations greater than 0.105102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9083 %
Double Excitation Contribution : 77.0917 %
||T1||/||T2|| : 0.5451
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 | | 0.463976 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.841846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.095725
Printed all double excitations greater than 0.175604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8780 %
Double Excitation Contribution : 9.1220 %
||T1||/||T2|| : 3.1564
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 | | 0.940739 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | 1926 | 0.184522 |
| 5 2 1 1 | 9 7 3 3 | 37 21 | 1957 | -0.065908 |
| 6 2 2 1 | 2 4 1 2 | 44 11 | 1004 | 0.072757 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | 8550 | 0.067564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190660
Printed all double excitations greater than 0.060405
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= 0.541474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150127 4.085176
2 0.551686 15.012149
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= 0.551686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150060 4.083329
2 0.551410 15.004639
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= 0.551410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150061 4.083377
2 0.551418 15.004847
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.770398948568669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4228 %
Double Excitation Contribution : 26.5772 %
||T1||/||T2|| : 1.6621
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 | | 0.852098 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.487484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.171374
Printed all double excitations greater than 0.103106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3994 %
Double Excitation Contribution : 77.6006 %
||T1||/||T2|| : 0.5373
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 | | 0.457938 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | -0.843989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.094656
Printed all double excitations greater than 0.176182
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152459 4.148612
Vector nr. 31 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152446 4.148259
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.169371219501357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4077 %
Double Excitation Contribution : 25.5923 %
||T1||/||T2|| : 1.7051
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 | | 0.857837 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | 1956 | 0.477471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.172520
Printed all double excitations greater than 0.101178
*******************************************************************************
--------------------------
Symmetry class Nr.: 6
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 6
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.859846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1388232020 3.7775714860
2 0.4537671859 12.3476332362
3 0.8564619734 23.3055158189
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 6 1 -199.182993737990984
@@ 6 2 -198.868049754102231
@@ 6 3 -198.465354966577820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7707 %
Double Excitation Contribution (+/-): 0.1258 % / 6.1035 %
||T1||/||T2|| : 3.8798
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 | | 0.961370 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.231427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.193671
Printed all double excitations greater than 0.049917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9671 %
Double Excitation Contribution (+/-): 1.6165 % / 55.4164 %
||T1||/||T2|| : 0.8680
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 | | -0.145525 |
| 5 2 | 1 1 | 22 | | 0.625379 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.716162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.131099
Printed all double excitations greater than 0.151040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1670 %
Double Excitation Contribution (+/-): 0.5995 % / 2.2335 %
||T1||/||T2|| : 5.8565
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 | | 0.952707 |
| 5 2 | 2 1 | 23 | | 0.232181 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.086479 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038739 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.056950 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.051689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033663
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 35 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 36 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138839 3.778005
2 0.453890 12.350966
3 0.856464 23.305564
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 3 -198.465353204227455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7746 %
Double Excitation Contribution (+/-): 0.1258 % / 6.0996 %
||T1||/||T2|| : 3.8811
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 | | 0.961390 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.231343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.193675
Printed all double excitations greater than 0.049901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9583 %
Double Excitation Contribution (+/-): 1.6168 % / 55.4249 %
||T1||/||T2|| : 0.8678
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 | | -0.145564 |
| 5 2 | 1 1 | 22 | | 0.625296 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.716212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.131085
Printed all double excitations greater than 0.151052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1680 %
Double Excitation Contribution (+/-): 0.5991 % / 2.2329 %
||T1||/||T2|| : 5.8575
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 | | 0.952717 |
| 5 2 | 2 1 | 23 | | 0.232160 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 6 7 1 3 | 6 21 | (-) 1926 | 0.086464 |
| 5 1 1 2 | 8 1 1 1 | 8 22 | (-) 2024 | -0.038733 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (+) 8550 | -0.056926 |
| 2 1 5 1 | 5 4 2 3 | 50 30 | (-) 8550 | 0.051688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033657
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= 0.453890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140838 3.832407
2 0.466814 12.702661
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= 0.466814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140779 3.830780
2 0.466444 12.692576
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= 0.466444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140780 3.830807
2 0.466454 12.692857
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 2 -198.855363024187596
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1560 %
Double Excitation Contribution (+/-): 0.1263 % / 5.7177 %
||T1||/||T2|| : 4.0139
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 | | 0.963396 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.223175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.194068
Printed all double excitations greater than 0.048349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1191 %
Double Excitation Contribution (+/-): 1.6379 % / 56.2430 %
||T1||/||T2|| : 0.8530
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 | | -0.150311 |
| 5 2 | 1 1 | 22 | | 0.616903 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | -0.720817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.129798
Printed all double excitations greater than 0.152159
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142184 3.869033
Vector nr. 34 of symmetry 6 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142185 3.869038
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 6 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 6 1 -199.179632400996752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3972 %
Double Excitation Contribution (+/-): 0.1267 % / 5.4761 %
||T1||/||T2|| : 4.1046
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 | | 0.964660 |
+-----------------------------------------------------------------------------+
| 5 2 1 1 | 8 7 3 3 | 36 21 | (-) 1956 | 0.217853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194316
Printed all double excitations greater than 0.047341
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18904
Converging for 3 roots.
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.886908
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1477228781 4.0197439924
2 0.5413586887 14.7311192731
3 0.8833823391 24.0380562335
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.174094061863201
@@ 7 2 -198.780458251278532
@@ 7 3 -198.438434600859438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3718 %
Double Excitation Contribution : 27.6282 %
||T1||/||T2|| : 1.6185
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 | | 0.845928 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.497959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.170143
Printed all double excitations greater than 0.105125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9144 %
Double Excitation Contribution : 77.0856 %
||T1||/||T2|| : 0.5452
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 | | 0.464047 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.841818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.095738
Printed all double excitations greater than 0.175597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8749 %
Double Excitation Contribution : 9.1251 %
||T1||/||T2|| : 3.1558
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 | | 0.940719 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.184564 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065936 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.072761 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.067570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190657
Printed all double excitations greater than 0.060416
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 38 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 39 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.883382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.147749 4.020466
2 0.541474 14.734264
3 0.883383 24.038064
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.438434314629433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3841 %
Double Excitation Contribution : 27.6159 %
||T1||/||T2|| : 1.6190
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 | | 0.846000 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.497834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.170158
Printed all double excitations greater than 0.105102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9083 %
Double Excitation Contribution : 77.0917 %
||T1||/||T2|| : 0.5451
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 | | 0.463976 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.841846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.095725
Printed all double excitations greater than 0.175604
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8780 %
Double Excitation Contribution : 9.1220 %
||T1||/||T2|| : 3.1564
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 | | 0.940739 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | 1929 | 0.184522 |
| 5 3 1 1 | 12 7 3 3 | 40 21 | 1960 | -0.065908 |
| 6 3 2 1 | 5 4 1 2 | 47 11 | 1007 | 0.072757 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | 11759 | 0.067564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.190660
Printed all double excitations greater than 0.060405
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= 0.541474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150127 4.085176
2 0.551686 15.012149
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= 0.551686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150060 4.083329
2 0.551410 15.004639
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= 0.551410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.150061 4.083377
2 0.551418 15.004847
Converged root to diff. -0.000008 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.770398948568669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4228 %
Double Excitation Contribution : 26.5772 %
||T1||/||T2|| : 1.6621
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 | | 0.852098 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.487484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.171374
Printed all double excitations greater than 0.103106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.3994 %
Double Excitation Contribution : 77.6006 %
||T1||/||T2|| : 0.5373
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 | | 0.457938 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | -0.843989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.094656
Printed all double excitations greater than 0.176182
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.150061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152459 4.148612
Vector nr. 37 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.152459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.152446 4.148259
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.169371219501357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.4077 %
Double Excitation Contribution : 25.5923 %
||T1||/||T2|| : 1.7051
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 | | 0.857837 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | 1959 | 0.477471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.172520
Printed all double excitations greater than 0.101178
*******************************************************************************
--------------------------
Symmetry class Nr.: 7
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 37740
Converging for 3 roots.
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 7
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.859846
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1388232020 3.7775714860
2 0.4537671859 12.3476332362
3 0.8564619734 23.3055158189
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 7 1 -199.182993737990984
@@ 7 2 -198.868049754102231
@@ 7 3 -198.465354966577820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7707 %
Double Excitation Contribution (+/-): 0.1258 % / 6.1035 %
||T1||/||T2|| : 3.8798
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 | | 0.961370 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.231427 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.193671
Printed all double excitations greater than 0.049917
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9671 %
Double Excitation Contribution (+/-): 1.6165 % / 55.4164 %
||T1||/||T2|| : 0.8680
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 | | -0.145525 |
| 5 3 | 1 1 | 25 | | 0.625379 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.716162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.131099
Printed all double excitations greater than 0.151040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1670 %
Double Excitation Contribution (+/-): 0.5995 % / 2.2335 %
||T1||/||T2|| : 5.8565
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 | | 0.952707 |
| 5 3 | 2 1 | 26 | | 0.232181 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.086479 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038739 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.056950 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.051689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197147
Printed all double excitations greater than 0.033663
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 41 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 42 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.856462
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.138839 3.778005
2 0.453890 12.350966
3 0.856464 23.305564
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 3 -198.465353204227455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7746 %
Double Excitation Contribution (+/-): 0.1258 % / 6.0996 %
||T1||/||T2|| : 3.8811
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 | | 0.961390 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.231343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.193675
Printed all double excitations greater than 0.049901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.3510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.9583 %
Double Excitation Contribution (+/-): 1.6168 % / 55.4249 %
||T1||/||T2|| : 0.8678
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 | | -0.145564 |
| 5 3 | 1 1 | 25 | | 0.625296 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.716212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9618
Printed all single excitations greater than 0.131085
Printed all double excitations greater than 0.151052
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1680 %
Double Excitation Contribution (+/-): 0.5991 % / 2.2329 %
||T1||/||T2|| : 5.8575
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 | | 0.952717 |
| 5 3 | 2 1 | 26 | | 0.232160 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 9 7 1 3 | 9 21 | (-) 1929 | 0.086464 |
| 5 4 1 2 | 11 1 1 1 | 11 22 | (-) 2027 | -0.038733 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (+) 11759 | -0.056926 |
| 1 1 7 1 | 8 8 1 3 | 63 34 | (-) 11759 | 0.051688 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033657
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= 0.453890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140838 3.832407
2 0.466814 12.702661
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= 0.466814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140779 3.830780
2 0.466444 12.692576
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= 0.466444
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140780 3.830807
2 0.466454 12.692857
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 2 -198.855363024187568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1560 %
Double Excitation Contribution (+/-): 0.1263 % / 5.7177 %
||T1||/||T2|| : 4.0139
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 | | 0.963396 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.223175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.194068
Printed all double excitations greater than 0.048349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1191 %
Double Excitation Contribution (+/-): 1.6379 % / 56.2430 %
||T1||/||T2|| : 0.8530
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 | | -0.150311 |
| 5 3 | 1 1 | 25 | | 0.616903 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | -0.720817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.129798
Printed all double excitations greater than 0.152159
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142184 3.869033
Vector nr. 40 of symmetry 7 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142185 3.869038
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 7 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 7 1 -199.179632400996780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3972 %
Double Excitation Contribution (+/-): 0.1267 % / 5.4761 %
||T1||/||T2|| : 4.1046
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 | | 0.964660 |
+-----------------------------------------------------------------------------+
| 5 3 1 1 | 11 7 3 3 | 39 21 | (-) 1959 | 0.217853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.194316
Printed all double excitations greater than 0.047341
*******************************************************************************
--------------------------
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= 0.996208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2167703034 5.8986200105
2 0.5572126348 15.1625270913
3 0.9932640763 27.0280904018
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.105046636582159
@@ 8 2 -198.764604305191455
@@ 8 3 -198.328552863669870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0348 %
Double Excitation Contribution : 99.9652 %
||T1||/||T2|| : 0.0186
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 | | 0.009766 |
| 3 6 | 1 1 | 30 | | -0.009766 |
| 6 3 | 1 1 | 17 | | -0.007099 |
| 7 2 | 1 1 | 10 | | 0.007099 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700132 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.003729
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0741 %
Double Excitation Contribution : 99.9259 %
||T1||/||T2|| : 0.0272
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 | | -0.014871 |
| 3 6 | 1 1 | 30 | | -0.014871 |
| 6 3 | 1 1 | 17 | | -0.010214 |
| 7 2 | 1 1 | 10 | | -0.010214 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693268 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.005446
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1799 %
Double Excitation Contribution : 7.8201 %
||T1||/||T2|| : 3.4333
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 | | -0.670734 |
| 3 6 | 1 1 | 30 | | 0.670737 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.134280 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.134279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192021
Printed all double excitations greater than 0.055929
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 44 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 45 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.993264
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216858 5.900993
2 0.557477 15.169710
3 0.993265 27.028107
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.328552265429835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0348 %
Double Excitation Contribution : 99.9652 %
||T1||/||T2|| : 0.0187
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 | | 0.009770 |
| 3 6 | 1 1 | 30 | | -0.009770 |
| 6 3 | 1 1 | 17 | | -0.007100 |
| 7 2 | 1 1 | 10 | | 0.007100 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700132 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.003730
Printed all double excitations greater than 0.199965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0742 %
Double Excitation Contribution : 99.9258 %
||T1||/||T2|| : 0.0273
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 | | -0.014879 |
| 3 6 | 1 1 | 30 | | -0.014879 |
| 6 3 | 1 1 | 17 | | -0.010219 |
| 7 2 | 1 1 | 10 | | -0.010219 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.693256 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.693256 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.005449
Printed all double excitations greater than 0.199926
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.0281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1820 %
Double Excitation Contribution : 7.8180 %
||T1||/||T2|| : 3.4338
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 | | -0.670744 |
| 3 6 | 1 1 | 30 | | 0.670747 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | 1214 | 0.134258 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | 1221 | -0.134258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.192023
Printed all double excitations greater than 0.055921
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= 0.557477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228595 6.220380
2 0.590600 16.071033
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= 0.590600
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227776 6.198107
2 0.588431 16.012014
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= 0.588431
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227830 6.199575
2 0.588574 16.015920
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= 0.588574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227827 6.199478
2 0.588565 16.015660
Converged root to diff. 0.000010 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.733252238069952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0371 %
Double Excitation Contribution : 99.9629 %
||T1||/||T2|| : 0.0193
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 | | 0.010205 |
| 3 6 | 1 1 | 30 | | -0.010205 |
| 6 3 | 1 1 | 17 | | -0.007294 |
| 7 2 | 1 1 | 10 | | 0.007294 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700050 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.003852
Printed all double excitations greater than 0.199963
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.0157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0954 %
Double Excitation Contribution : 99.9046 %
||T1||/||T2|| : 0.0309
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 | | -0.017322 |
| 3 6 | 1 1 | 30 | | -0.017322 |
| 6 3 | 1 1 | 17 | | -0.011390 |
| 7 2 | 1 1 | 10 | | -0.011390 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | -0.691396 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.691396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.006178
Printed all double excitations greater than 0.199905
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227827
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236193 6.427128
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236011 6.422189
Vector nr. 43 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.236011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.236015 6.422297
Converged root to diff. -0.000004 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.085801868171359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0388 %
Double Excitation Contribution : 99.9612 %
||T1||/||T2|| : 0.0197
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 | | 0.010499 |
| 3 6 | 1 1 | 30 | | -0.010499 |
| 6 3 | 1 1 | 17 | | -0.007444 |
| 7 2 | 1 1 | 10 | | 0.007444 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | 5611 | 0.700000 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | 10436 | -0.700000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.003938
Printed all double excitations greater than 0.199961
*******************************************************************************
--------------------------
Symmetry class Nr.: 8
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 34965
Converging for 3 roots.
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 8
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.969910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2197960801 5.9809555838
2 0.4671628650 12.7121482069
3 0.9667197945 26.3057837528
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 8 1 -199.102020859846306
@@ 8 2 -198.854654075004248
@@ 8 3 -198.355097145409275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1403 %
Double Excitation Contribution (+/-): 0.0701 % / 99.7896 %
||T1||/||T2|| : 0.0375
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 | | -0.019643 |
| 3 6 | 1 1 | 30 | | -0.019643 |
| 6 3 | 1 1 | 17 | | 0.014147 |
| 7 2 | 1 1 | 10 | | 0.014147 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699520 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.007493
Printed all double excitations greater than 0.199860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2117 %
Double Excitation Contribution (+/-): 0.0896 % / 99.6987 %
||T1||/||T2|| : 0.0461
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 | | 0.024193 |
| 3 6 | 1 1 | 30 | | -0.024193 |
| 6 3 | 1 1 | 17 | | 0.017601 |
| 7 2 | 1 1 | 10 | | -0.017601 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.692939 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.692939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.009203
Printed all double excitations greater than 0.199788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2510 %
Double Excitation Contribution (+/-): 0.5355 % / 4.2135 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.672969 |
| 3 6 | 1 1 | 30 | | 0.672969 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.064246 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.064246 |
| 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.051170 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.095398 |
| 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.051170 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.095397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043584
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 47 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 48 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.966720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219889 5.983474
2 0.467457 12.720165
3 0.966709 26.305495
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 3 -198.355107768517001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1404 %
Double Excitation Contribution (+/-): 0.0701 % / 99.7895 %
||T1||/||T2|| : 0.0375
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 | | -0.019651 |
| 3 6 | 1 1 | 30 | | -0.019651 |
| 6 3 | 1 1 | 17 | | 0.014145 |
| 7 2 | 1 1 | 10 | | 0.014145 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699520 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9899
Printed all single excitations greater than 0.007494
Printed all double excitations greater than 0.199860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2120 %
Double Excitation Contribution (+/-): 0.0896 % / 99.6984 %
||T1||/||T2|| : 0.0461
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 | | 0.024216 |
| 3 6 | 1 1 | 30 | | -0.024216 |
| 6 3 | 1 1 | 17 | | 0.017612 |
| 7 2 | 1 1 | 10 | | -0.017612 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.692925 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.692925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.009209
Printed all double excitations greater than 0.199788
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.3055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2510 %
Double Excitation Contribution (+/-): 0.5355 % / 4.2135 %
||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 | |
+=============================================================================+
| 2 7 | 1 1 | 37 | | 0.672969 |
| 3 6 | 1 1 | 30 | | 0.672969 |
+-----------------------------------------------------------------------------+
| 1 3 5 2 | 6 4 1 1 | 62 13 | (-) 1214 | 0.064246 |
| 1 3 5 2 | 13 4 1 1 | 69 13 | (-) 1221 | 0.064246 |
| 5 4 2 2 | 4 1 1 1 | 25 22 | (-) 5581 | -0.051170 |
| 1 8 6 6 | 3 2 1 1 | 55 53 | (-) 7719 | -0.095398 |
| 8 1 2 2 | 1 4 1 1 | 22 25 | (-) 10406 | -0.051170 |
| 3 5 5 6 | 7 5 2 1 | 52 56 | (-) 12544 | -0.095397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043584
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= 0.467457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232941 6.338637
2 0.505724 13.761456
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= 0.505724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232031 6.313893
2 0.503248 13.694062
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= 0.503248
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232090 6.315500
2 0.503409 13.698469
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= 0.503409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232087 6.315395
2 0.503399 13.698180
Converged root to diff. 0.000011 for root 2 in 5 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 2 -198.818418073885198
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1506 %
Double Excitation Contribution (+/-): 0.0689 % / 99.7805 %
||T1||/||T2|| : 0.0388
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 | | -0.020594 |
| 3 6 | 1 1 | 30 | | -0.020594 |
| 6 3 | 1 1 | 17 | | 0.014579 |
| 7 2 | 1 1 | 10 | | 0.014579 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699409 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.007761
Printed all double excitations greater than 0.199849
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.2785 %
Double Excitation Contribution (+/-): 0.0897 % / 99.6318 %
||T1||/||T2|| : 0.0528
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 | | 0.028701 |
| 3 6 | 1 1 | 30 | | -0.028701 |
| 6 3 | 1 1 | 17 | | 0.019910 |
| 7 2 | 1 1 | 10 | | -0.019910 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | 0.690671 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.690671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.010554
Printed all double excitations greater than 0.199721
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232087
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238250 6.483116
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238117 6.479500
Vector nr. 46 of symmetry 8 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238120 6.479579
Converged root to diff. -0.000003 for root 1 in 4 iterations
Total excited state energies for states of symmetry/spin 8 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 8 1 -199.083696803575293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.1554 %
Double Excitation Contribution (+/-): 0.0684 % / 99.7761 %
||T1||/||T2|| : 0.0395
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 | | -0.021012 |
| 3 6 | 1 1 | 30 | | -0.021012 |
| 6 3 | 1 1 | 17 | | 0.014797 |
| 7 2 | 1 1 | 10 | | 0.014797 |
+-----------------------------------------------------------------------------+
| 1 4 6 2 | 3 1 1 1 | 55 22 | (-) 5611 | -0.699364 |
| 3 1 5 2 | 7 4 2 1 | 52 25 | (-) 10436 | -0.699364 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.007885
Printed all double excitations greater than 0.199844
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -198.7163055218
Total MP2 energy: -199.2942987596
Total CC2 energy: -199.3058910443
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.9224195 | 25.10031 | 202447.680 | 86.51 |
| ^1Ag | 2 | 1.0482304 | 28.52380 | 230059.973 | 92.09 |
| ^1Ag | 3 | 1.0536910 | 28.67239 | 231258.437 | 94.72 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8474333 | 23.05983 | 185990.104 | 98.49 |
| ^3Ag | 2 | 0.9819763 | 26.72093 | 215518.884 | 98.53 |
| ^3Ag | 3 | 1.0238126 | 27.85936 | 224700.898 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1118600 | 3.04386 | 24550.424 | 94.03 |
| ^1B3u | 2 | 0.9290272 | 25.28012 | 203897.894 | 88.46 |
| ^1B3u | 3 | 0.9483023 | 25.80462 | 208128.306 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0717008 | 1.95108 | 15736.513 | 98.46 |
| ^3B3u | 2 | 0.9066152 | 24.67025 | 198979.026 | 98.33 |
| ^3B3u | 3 | 0.9252855 | 25.17830 | 203076.683 | 95.15 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1118600 | 3.04386 | 24550.424 | 94.03 |
| ^1B2u | 2 | 0.9290272 | 25.28012 | 203897.894 | 88.46 |
| ^1B2u | 3 | 0.9483023 | 25.80462 | 208128.306 | 95.53 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0717008 | 1.95108 | 15736.513 | 98.46 |
| ^3B2u | 2 | 0.9066152 | 24.67025 | 198979.026 | 98.33 |
| ^3B2u | 3 | 0.9252855 | 25.17830 | 203076.683 | 95.15 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 1.0467785 | 28.48429 | 229741.331 | 92.19 |
| ^1B1g | 2 | 1.0482288 | 28.52376 | 230059.625 | 91.54 |
| ^1B1g | 3 | 1.1209251 | 30.50192 | 246014.611 | 93.66 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 1.0238123 | 27.85935 | 224700.817 | 97.56 |
| ^3B1g | 2 | 1.0466903 | 28.48189 | 229721.971 | 96.53 |
| ^3B1g | 3 | 1.1042687 | 30.04868 | 242358.954 | 96.39 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4981644 | 13.55574 | 109334.444 | 96.77 |
| ^1B1u | 2 | 0.9743305 | 26.51288 | 213840.824 | 93.31 |
| ^1B1u | 3 | 1.0189266 | 27.72640 | 223628.541 | 90.11 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1496130 | 4.07118 | 32836.247 | 99.54 |
| ^3B1u | 2 | 0.9164683 | 24.93837 | 201141.551 | 98.14 |
| ^3B1u | 3 | 0.9523817 | 25.91562 | 209023.612 | 97.58 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1907289 | 5.19000 | 41860.146 | 92.56 |
| ^1B2g | 2 | 0.8600064 | 23.40196 | 188749.582 | 92.73 |
| ^1B2g | 3 | 1.0113923 | 27.52138 | 221974.953 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1607955 | 4.37547 | 35290.543 | 98.25 |
| ^3B2g | 2 | 0.8400281 | 22.85833 | 184364.854 | 97.36 |
| ^3B2g | 3 | 0.9969911 | 27.12951 | 218814.256 | 96.34 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1907289 | 5.19000 | 41860.146 | 92.56 |
| ^1B3g | 2 | 0.8600064 | 23.40196 | 188749.582 | 92.73 |
| ^1B3g | 3 | 1.0113923 | 27.52138 | 221974.953 | 91.47 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1607955 | 4.37547 | 35290.543 | 98.25 |
| ^3B3g | 2 | 0.8400281 | 22.85833 | 184364.854 | 97.36 |
| ^3B3g | 3 | 0.9969911 | 27.12951 | 218814.256 | 96.34 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.9731606 | 26.48105 | 213584.073 | 93.54 |
| ^1Au | 2 | 0.9743313 | 26.51290 | 213840.999 | 93.31 |
| ^1Au | 3 | 1.1942847 | 32.49814 | 262115.187 | 92.19 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.9523778 | 25.91552 | 209022.768 | 97.58 |
| ^3Au | 2 | 0.9735948 | 26.49286 | 213679.358 | 97.19 |
| ^3Au | 3 | 1.1770198 | 32.02834 | 258325.995 | 96.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.3834715366
2 ^1Ag -198.2576606707
3 ^1Ag -198.2522000657
1 ^3Ag -198.4584577700
2 ^3Ag -198.3239147471
3 ^3Ag -198.2820784131
1 ^1B3u -199.1940310793
2 ^1B3u -198.3768638714
3 ^1B3u -198.3575886990
1 ^3B3u -199.2341902136
2 ^3B3u -198.3992758835
3 ^3B3u -198.3806055849
1 ^1B2u -199.1940310793
2 ^1B2u -198.3768638714
3 ^1B2u -198.3575886990
1 ^3B2u -199.2341902136
2 ^3B2u -198.3992758835
3 ^3B2u -198.3806055849
1 ^1B1g -198.2591125072
2 ^1B1g -198.2576622530
3 ^1B1g -198.1849659876
1 ^3B1g -198.2820787789
2 ^3B1g -198.2592007190
3 ^3B1g -198.2016223878
1 ^1B1u -198.8077266576
2 ^1B1u -198.3315605504
3 ^1B1u -198.2869644292
1 ^3B1u -199.1562780918
2 ^3B1u -198.3894226970
3 ^3B1u -198.3535093831
1 ^1B2g -199.1151621848
2 ^1B2g -198.4458846630
3 ^1B2g -198.2944987310
1 ^3B2g -199.1450954982
2 ^3B2g -198.4658629529
3 ^3B2g -198.3088999283
1 ^1B3g -199.1151621848
2 ^1B3g -198.4458846630
3 ^1B3g -198.2944987310
1 ^3B3g -199.1450954982
2 ^3B3g -198.4658629529
3 ^3B3g -198.3088999283
1 ^1Au -198.3327303951
2 ^1Au -198.3315597519
3 ^1Au -198.1116063647
1 ^3Au -198.3535132309
2 ^3Au -198.3322962421
3 ^3Au -198.1288711958
Total SCF energy: -198.7163055218
Total RSTAR energy: -199.3058910443
Total CCSD energy: -199.2975034565
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.3517940 | 9.57280 | 77209.851 | 0.11 |
| ^1Ag | 2 | 0.3557072 | 9.67929 | 78068.704 | 0.18 |
| ^1Ag | 3 | 0.7345151 | 19.98717 | 161207.433 | 26.41 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8352478 | 22.72825 | 183315.700 | 97.68 |
| ^3Ag | 2 | 0.9803210 | 26.67589 | 215155.596 | 98.63 |
| ^3Ag | 3 | 1.0299613 | 28.02667 | 226050.375 | 98.28 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.1040076 | 2.83019 | 22827.024 | 89.88 |
| ^1B3u | 2 | 0.7414081 | 20.17474 | 162720.279 | 9.19 |
| ^1B3u | 3 | 0.9534426 | 25.94449 | 209256.470 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0676174 | 1.83996 | 14840.305 | 97.89 |
| ^3B3u | 2 | 0.6767258 | 18.41465 | 148524.151 | 19.74 |
| ^3B3u | 3 | 0.9078090 | 24.70274 | 199241.048 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.1040076 | 2.83019 | 22827.024 | 89.88 |
| ^1B2u | 2 | 0.7414081 | 20.17474 | 162720.279 | 9.19 |
| ^1B2u | 3 | 0.9534426 | 25.94449 | 209256.470 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0676174 | 1.83996 | 14840.305 | 97.89 |
| ^3B2u | 2 | 0.6767258 | 18.41465 | 148524.151 | 19.74 |
| ^3B2u | 3 | 0.9078090 | 24.70274 | 199241.048 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.3517929 | 9.57277 | 77209.620 | 0.05 |
| ^1B1g | 2 | 0.8464528 | 23.03315 | 185774.908 | 0.54 |
| ^1B1g | 3 | 1.0664179 | 29.01871 | 234051.663 | 94.35 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.3455061 | 9.40170 | 75829.827 | 0.21 |
| ^3B1g | 2 | 0.7649598 | 20.81562 | 167889.270 | 1.34 |
| ^3B1g | 3 | 1.0321289 | 28.08566 | 226526.109 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4960895 | 13.49928 | 108879.066 | 94.02 |
| ^1B1u | 2 | 0.8278342 | 22.52651 | 181688.596 | 0.70 |
| ^1B1u | 3 | 0.8577915 | 23.34169 | 188263.469 | 10.12 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1327203 | 3.61150 | 29128.743 | 99.50 |
| ^3B1u | 2 | 0.3684383 | 10.02572 | 80862.865 | 0.25 |
| ^3B1u | 3 | 0.3698823 | 10.06501 | 81179.789 | 0.37 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1689876 | 4.59839 | 37088.499 | 83.97 |
| ^1B2g | 2 | 0.6760726 | 18.39687 | 148380.785 | 15.49 |
| ^1B2g | 3 | 0.8869083 | 24.13400 | 194653.875 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1505716 | 4.09726 | 33046.645 | 96.84 |
| ^3B2g | 2 | 0.5985961 | 16.28863 | 131376.659 | 30.98 |
| ^3B2g | 3 | 0.8598460 | 23.39760 | 188714.392 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1689876 | 4.59839 | 37088.499 | 83.97 |
| ^1B3g | 2 | 0.6760726 | 18.39687 | 148380.785 | 15.49 |
| ^1B3g | 3 | 0.8869083 | 24.13400 | 194653.875 | 93.98 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1505716 | 4.09726 | 33046.645 | 96.84 |
| ^3B3g | 2 | 0.5985961 | 16.28863 | 131376.659 | 30.98 |
| ^3B3g | 3 | 0.8598460 | 23.39760 | 188714.392 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.3664404 | 9.97135 | 80424.374 | 0.06 |
| ^1Au | 2 | 0.8278342 | 22.52651 | 181688.596 | 0.70 |
| ^1Au | 3 | 0.9962083 | 27.10821 | 218642.447 | 94.90 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.3684384 | 10.02572 | 80862.891 | 0.25 |
| ^3Au | 2 | 0.7420946 | 20.19342 | 162870.946 | 1.46 |
| ^3Au | 3 | 0.9699096 | 26.39258 | 212870.560 | 98.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -198.9457094883
2 ^1Ag -198.9417962632
3 ^1Ag -198.5629883388
1 ^3Ag -198.4622556624
2 ^3Ag -198.3171824204
3 ^3Ag -198.2675421554
1 ^1B3u -199.1934958808
2 ^1B3u -198.5560953077
3 ^1B3u -198.3440608185
1 ^3B3u -199.2298860506
2 ^3B3u -198.6207776250
3 ^3B3u -198.3896944366
1 ^1B2u -199.1934958808
2 ^1B2u -198.5560953077
3 ^1B2u -198.3440608185
1 ^3B2u -199.2298860506
2 ^3B2u -198.6207776250
3 ^3B2u -198.3896944366
1 ^1B1g -198.9457105403
2 ^1B1g -198.4510506864
3 ^1B1g -198.2310856016
1 ^3B1g -198.9519973393
2 ^3B1g -198.5325436498
3 ^3B1g -198.2653745506
1 ^1B1u -198.8014139249
2 ^1B1u -198.4696692923
3 ^1B1u -198.4397119675
1 ^3B1u -199.1647831368
2 ^3B1u -198.9290651299
3 ^3B1u -198.9276211175
1 ^1B2g -199.1285158201
2 ^1B2g -198.6214308510
3 ^1B2g -198.4105951338
1 ^3B2g -199.1469318608
2 ^3B2g -198.6989073464
3 ^3B2g -198.4376574102
1 ^1B3g -199.1285158201
2 ^1B3g -198.6214308510
3 ^1B3g -198.4105951338
1 ^3B3g -199.1469318608
2 ^3B3g -198.6989073464
3 ^3B3g -198.4376574102
1 ^1Au -198.9310630411
2 ^1Au -198.4696692923
3 ^1Au -198.3012951571
1 ^3Au -198.9290650131
2 ^3Au -198.5554088189
3 ^3Au -198.3275938095
Total SCF energy: -198.7163055218
Total RSTAR energy: -199.2975034565
Total CC3 energy: -199.3218169400
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1Ag | 1 | 0.2175344 | 5.91941 | 47743.271 | 0.07 |
| ^1Ag | 2 | 0.2239357 | 6.09360 | 49148.213 | 0.12 |
| ^1Ag | 3 | 0.6059560 | 16.48890 | 132991.975 | 11.87 |
+-----------------------------------------------------------------------------+
| ^3Ag | 1 | 0.8318935 | 22.63697 | 182579.507 | 96.79 |
| ^3Ag | 2 | 0.9769525 | 26.58423 | 214416.298 | 97.60 |
| ^3Ag | 3 | 1.0134030 | 27.57610 | 222416.250 | 27.43 |
+-----------------------------------------------------------------------------+
| ^1B3u | 1 | 0.0988977 | 2.69114 | 21705.525 | 85.42 |
| ^1B3u | 2 | 0.6066470 | 16.50770 | 133143.616 | 11.62 |
| ^1B3u | 3 | 0.9493798 | 25.83394 | 208364.784 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B3u | 1 | 0.0673749 | 1.83336 | 14787.086 | 97.02 |
| ^3B3u | 2 | 0.5384267 | 14.65134 | 118170.994 | 23.07 |
| ^3B3u | 3 | 0.9011232 | 24.52081 | 197773.686 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1B2u | 1 | 0.0988977 | 2.69114 | 21705.525 | 85.42 |
| ^1B2u | 2 | 0.6066470 | 16.50770 | 133143.616 | 11.62 |
| ^1B2u | 3 | 0.9493798 | 25.83394 | 208364.784 | 91.99 |
+-----------------------------------------------------------------------------+
| ^3B2u | 1 | 0.0673749 | 1.83336 | 14787.086 | 97.02 |
| ^3B2u | 2 | 0.5384267 | 14.65134 | 118170.994 | 23.07 |
| ^3B2u | 3 | 0.9011232 | 24.52081 | 197773.686 | 96.70 |
+-----------------------------------------------------------------------------+
| ^1B1g | 1 | 0.2175347 | 5.91942 | 47743.354 | 0.03 |
| ^1B1g | 2 | 0.6110496 | 16.62751 | 134109.882 | 0.10 |
| ^1B1g | 3 | 1.0227486 | 27.83041 | 224467.379 | 0.31 |
+-----------------------------------------------------------------------------+
| ^3B1g | 1 | 0.2080594 | 5.66158 | 45663.752 | 0.13 |
| ^3B1g | 2 | 0.5330918 | 14.50617 | 117000.120 | 0.30 |
| ^3B1g | 3 | 1.0114135 | 27.52196 | 221979.594 | 0.29 |
+-----------------------------------------------------------------------------+
| ^1B1u | 1 | 0.4758612 | 12.94884 | 104439.469 | 90.65 |
| ^1B1u | 2 | 0.5885665 | 16.01571 | 129175.406 | 0.10 |
| ^1B1u | 3 | 0.6552141 | 17.82928 | 143802.878 | 6.60 |
+-----------------------------------------------------------------------------+
| ^3B1u | 1 | 0.1430875 | 3.89361 | 31404.072 | 99.44 |
| ^3B1u | 2 | 0.2381205 | 6.47959 | 52261.400 | 0.16 |
| ^3B1u | 3 | 0.2398322 | 6.52617 | 52637.078 | 0.65 |
+-----------------------------------------------------------------------------+
| ^1B2g | 1 | 0.1524457 | 4.14826 | 33457.968 | 74.41 |
| ^1B2g | 2 | 0.5514180 | 15.00485 | 121022.259 | 22.40 |
| ^1B2g | 3 | 0.8833826 | 24.03806 | 193880.074 | 90.88 |
+-----------------------------------------------------------------------------+
| ^3B2g | 1 | 0.1421845 | 3.86904 | 31205.899 | 94.40 |
| ^3B2g | 2 | 0.4664539 | 12.69286 | 102374.800 | 42.12 |
| ^3B2g | 3 | 0.8564637 | 23.30556 | 187972.061 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B3g | 1 | 0.1524457 | 4.14826 | 33457.968 | 74.41 |
| ^1B3g | 2 | 0.5514180 | 15.00485 | 121022.259 | 22.40 |
| ^1B3g | 3 | 0.8833826 | 24.03806 | 193880.074 | 90.88 |
+-----------------------------------------------------------------------------+
| ^3B3g | 1 | 0.1421845 | 3.86904 | 31205.899 | 94.40 |
| ^3B3g | 2 | 0.4664539 | 12.69286 | 102374.800 | 42.12 |
| ^3B3g | 3 | 0.8564637 | 23.30556 | 187972.061 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1Au | 1 | 0.2360151 | 6.42230 | 51799.320 | 0.04 |
| ^1Au | 2 | 0.5885647 | 16.01566 | 129175.020 | 0.10 |
| ^1Au | 3 | 0.9932647 | 27.02811 | 217996.396 | 92.18 |
+-----------------------------------------------------------------------------+
| ^3Au | 1 | 0.2381201 | 6.47958 | 52261.329 | 0.16 |
| ^3Au | 2 | 0.5033989 | 13.69818 | 110483.280 | 0.28 |
| ^3Au | 3 | 0.9667092 | 26.30549 | 212168.137 | 95.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1Ag -199.1042825882
2 ^1Ag -199.0978812016
3 ^1Ag -198.7158609113
1 ^3Ag -198.4899234872
2 ^3Ag -198.3448643954
3 ^3Ag -198.3084139279
1 ^1B3u -199.2229192892
2 ^1B3u -198.7151699810
3 ^1B3u -198.3724371224
1 ^3B3u -199.2544420181
2 ^3B3u -198.7833902683
3 ^3B3u -198.4206937119
1 ^1B2u -199.2229192892
2 ^1B2u -198.7151699810
3 ^1B2u -198.3724371224
1 ^3B2u -199.2544420181
2 ^3B2u -198.7833902683
3 ^3B2u -198.4206937119
1 ^1B1g -199.1042822113
2 ^1B1g -198.7107673521
3 ^1B1g -198.2990683000
1 ^3B1g -199.1137575739
2 ^3B1g -198.7887251641
3 ^3B1g -198.3104034809
1 ^1B1u -198.8459557030
2 ^1B1u -198.7332504794
3 ^1B1u -198.6666028093
1 ^3B1u -199.1787294565
2 ^3B1u -199.0836964767
3 ^3B1u -199.0819847632
1 ^1B2g -199.1693712195
2 ^1B2g -198.7703989486
3 ^1B2g -198.4384343146
1 ^3B2g -199.1796324010
2 ^3B2g -198.8553630242
3 ^3B2g -198.4653532042
1 ^1B3g -199.1693712195
2 ^1B3g -198.7703989486
3 ^1B3g -198.4384343146
1 ^3B3g -199.1796324010
2 ^3B3g -198.8553630242
3 ^3B3g -198.4653532042
1 ^1Au -199.0858018682
2 ^1Au -198.7332522381
3 ^1Au -198.3285522654
1 ^3Au -199.0836968036
2 ^3Au -198.8184180739
3 ^3Au -198.3551077685
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 28649.073 5783.003
Date and time (Linux) : Wed Oct 9 11:50:23 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 57 minutes 30 seconds
Total wall time used in DALTON: 1 hour 36 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 11:50:23 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink