loos/BSE-PES
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
00a7f19813
BSE-PES/Data/diatomics/LIF/TZ-FC/lif_lif-18.out

10419 lines
510 KiB
Plaintext
Raw Normal View History

data
2020-01-30 22:41:00 +01:00
************************************************************************
*************** 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 17:11:05 2019
Host name : nazare062.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
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: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.48545441 Isotope 1
3 : 0.00000000 0.00000000 -1.31454559 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3145455933
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4854544067
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.648794 0.000000 1.000000 0.000000
IC 4.648794 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 108711.85 MHz ( 3.626237 cm-1)
@ Nuclear repulsion energy : 15.000000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 Li dxy 15
66 Li dxy 21
67 Li fxyz 30
68 F dxy 50
69 F dxy 56
70 F fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (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
--------------------------------------
au Debye C m (/(10**-30)
z 0.42545288 1.08139329 3.60713973
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.97 seconds
Total CPU time used in HERMIT: 1.01 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383914 -2.750428 -1.457488 -0.612589 -0.179786
-0.104995
Huckel EWMO eigenvalues for symmetry : 2
-0.743120 -0.116880
Huckel EWMO eigenvalues for symmetry : 3
-0.743120 -0.116880
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:11:06 2019
Host name : nazare062.cluster
Title lines from ".mol" input file:
CO/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 EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ 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 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.341169832 2.30D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.954552
@ MULPOP Li 0.77; F -0.77;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.546238217 6.95D-01 -2.05D-01 4 1 1 0
Virial theorem: -V/T = 1.987031
@ MULPOP Li 0.27; F -0.27;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.572591091 2.66D-01 -2.64D-02 4 1 1 0
Virial theorem: -V/T = 1.976480
@ MULPOP Li 0.28; F -0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.578574372 7.08D-02 -5.98D-03 4 1 1 0
Virial theorem: -V/T = 1.980608
@ MULPOP Li 0.23; F -0.23;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.579614018 2.09D-02 -1.04D-03 4 1 1 0
Virial theorem: -V/T = 1.980298
@ MULPOP Li 0.23; F -0.23;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.579740675 4.55D-03 -1.27D-04 4 1 1 0
Virial theorem: -V/T = 1.980357
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 7 -106.579745835 8.13D-04 -5.16D-06 4 1 1 0
Virial theorem: -V/T = 1.980376
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 8 -106.579745943 1.57D-04 -1.08D-07 4 1 1 0
Virial theorem: -V/T = 1.980375
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 9 -106.579745948 2.58D-05 -4.46D-09 4 1 1 0
Virial theorem: -V/T = 1.980375
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 10 -106.579745948 3.80D-06 -1.05D-10 4 1 1 0
Virial theorem: -V/T = 1.980375
@ MULPOP Li 0.23; F -0.23;
-----------------------------------------------------------------------------
@ 11 -106.579745948 6.38D-07 -1.92D-12 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.579745947664 6.38D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.13758763 -2.48828075 -1.38725183 -0.49836466 0.01583673
0.05829825 0.12253107 0.19634780 0.24133688 0.29452359
0.40051718 0.58401423 0.74933469 0.75959399 0.76911557
0.99610502 1.13746998 1.38912687 1.63344642 2.43483972
2.58958143 3.24377785 3.95862544 5.26316500
2 B1 -0.58589038 0.04296047 0.15992273 0.26827194 0.45267248
0.74924658 0.78283234 0.87804645 1.10864983 1.53793834
2.91139802 4.51662601 7.42133624 7.46738125 9.23198582
9.57365013
3 B2 -0.58589038 0.04296047 0.15992273 0.26827194 0.45267248
0.74924658 0.78283234 0.87804645 1.10864983 1.53793834
2.91139802 4.51662601 7.42133624 7.46738125 9.23198582
9.57365013
4 A2 0.24133688 0.75959399 0.76911557 2.58958143 7.42238745
9.12838837
E(LUMO) : 0.01583673 au (symmetry 1)
- E(HOMO) : -0.49836466 au (symmetry 1)
------------------------------------------
gap : 0.51420139 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.567 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.579745947664
@ Nuclear repulsion: 15.000000000000
@ Electronic energy: -121.579745947664
@ Final gradient norm: 0.000000637916
Date and time (Linux) : Wed Oct 9 17:11:06 2019
Host name : nazare062.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 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s 0.0001 0.9688 0.1859 -0.0212 0.0371 -0.0240 0.0658
2 Li :s 0.0011 0.2585 -0.9260 1.4760 -0.1972 0.0546 1.0188
3 Li :s 0.0046 -0.1010 0.2772 -0.5384 0.4391 -0.1528 0.3405
4 Li :s -0.0001 -0.1298 0.4655 -0.7403 -1.3346 1.0199 -2.8089
5 Li :pz 0.0057 0.0776 -0.6498 1.8257 -0.0632 0.5892 -1.0641
6 Li :pz -0.0033 -0.0455 0.3384 -1.0142 0.0415 -1.0219 -0.4049
7 Li :pz -0.0021 -0.0283 0.2493 -0.6936 0.5550 1.0039 0.9724
8 Li :dxx -0.0004 -0.0067 0.0311 -0.0501 -0.0110 -0.0187 0.0174
9 Li :dyy -0.0004 -0.0067 0.0311 -0.0501 -0.0110 -0.0187 0.0174
10 Li :dzz -0.0001 0.0077 -0.0112 0.0657 -0.0176 0.0288 -0.0257
11 Li :dxx -0.0007 -0.0062 0.0282 -0.0364 0.1027 -0.0726 0.3696
12 Li :dyy -0.0007 -0.0062 0.0282 -0.0364 0.1027 -0.0726 0.3696
13 Li :dzz -0.0005 -0.0074 0.0320 -0.0842 0.0966 -0.1738 0.4986
14 Li :fxxz 0.0001 -0.0006 0.0100 -0.0263 0.0054 0.0229 0.0335
15 Li :fyyz 0.0001 -0.0006 0.0100 -0.0263 0.0054 0.0229 0.0335
16 Li :fzzz 0.0001 0.0028 0.0015 -0.0066 0.0090 0.0231 0.0496
17 F :s 0.9942 -0.0035 0.0004 0.0159 -0.0015 0.0050 -0.0093
18 F :s -0.0185 0.2338 -0.9575 0.0993 0.0200 -0.0314 -0.0352
19 F :s 0.0077 -0.0021 -0.0113 0.0297 -0.0062 0.0058 -0.0096
20 F :s -0.0035 -0.0899 0.1745 -0.5441 0.1100 -0.2148 0.3542
21 F :pz -0.0005 -0.1459 -0.0240 -0.9897 0.0442 -0.0557 -0.0193
22 F :pz 0.0001 0.0201 0.0295 -0.0039 -0.0015 -0.0092 -0.0178
23 F :pz 0.0009 0.0308 -0.0020 0.0041 -0.0338 0.0576 -0.2269
27 F :dxx 0.0031 -0.0019 -0.0129 0.0236 -0.0075 0.0082 -0.0118
28 F :dyy 0.0031 -0.0019 -0.0129 0.0236 -0.0075 0.0082 -0.0118
29 F :dzz 0.0030 0.0103 -0.0211 0.0381 -0.0002 -0.0004 0.0003
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0857 0.0000 0.0305 -0.1660 0.2134 0.0141 0.0000
2 Li :s -0.7169 0.0000 0.4047 0.2636 0.8829 0.2775 0.0000
3 Li :s -0.5317 -0.0000 -1.0823 1.2675 -0.6491 -1.9487 0.0000
4 Li :s 1.4570 -0.0000 -0.9687 1.7998 -1.2389 -0.3553 -0.0000
5 Li :pz 0.7305 0.0000 -2.1614 0.2763 -1.4137 -0.2934 0.0000
6 Li :pz -1.9285 -0.0000 2.5507 0.8572 2.2733 0.4542 -0.0000
7 Li :pz 0.4632 -0.0000 0.2807 -0.4406 0.0798 0.0171 -0.0000
8 Li :dxx 0.1073 0.1325 0.2185 0.0229 -0.4124 0.2943 -0.7074
9 Li :dyy 0.1073 -0.1325 0.2185 0.0229 -0.4124 0.2943 0.7074
10 Li :dzz 0.0264 -0.0000 -0.1176 0.1664 0.0476 0.2300 -0.0000
11 Li :dxx -0.4047 -0.5885 0.0179 -0.7973 0.4937 0.1133 0.4392
12 Li :dyy -0.4047 0.5885 0.0179 -0.7973 0.4937 0.1133 -0.4392
13 Li :dzz 0.2089 0.0000 0.9809 -0.9030 -0.0049 0.4887 -0.0000
14 Li :fxxz 0.0927 0.0177 -0.0272 -0.1219 -0.2977 -0.4588 0.1109
15 Li :fyyz 0.0927 -0.0177 -0.0272 -0.1219 -0.2977 -0.4588 -0.1109
16 Li :fzzz 0.0992 0.0000 -0.0547 -0.1726 -0.3077 0.3472 -0.0000
17 F :s 0.0098 0.0000 -0.0286 0.0210 -0.0016 -0.0135 -0.0000
18 F :s 0.1391 0.0000 -0.2208 0.0984 0.2418 0.0106 -0.0000
19 F :s 0.0688 -0.0000 0.0719 0.0267 -0.1776 -0.0887 0.0000
20 F :s -0.3773 -0.0000 0.1559 -0.7850 1.3632 0.1963 -0.0000
21 F :pz 0.0263 -0.0000 -0.2204 -0.0294 -0.1222 -0.0739 0.0000
22 F :pz -0.0570 0.0000 0.0388 0.0117 0.0958 0.0526 0.0000
23 F :pz -0.0293 -0.0000 -0.4276 0.4893 0.1751 -1.0150 0.0000
24 F :dxx 0.0051 0.0004 0.0098 0.0002 -0.0171 -0.0067 -0.0034
25 F :dyy 0.0051 -0.0004 0.0098 0.0002 -0.0171 -0.0067 0.0034
26 F :dzz 0.0068 0.0000 0.0054 0.0024 -0.0132 -0.0067 -0.0000
27 F :dxx 0.0511 -0.0098 0.0414 0.0353 -0.1452 -0.0835 -0.0071
28 F :dyy 0.0511 0.0098 0.0414 0.0353 -0.1452 -0.0835 0.0071
29 F :dzz 0.0556 -0.0000 0.0799 -0.0046 -0.1215 -0.0451 0.0000
32 F :fzzz 0.0040 -0.0000 -0.0059 0.0003 -0.0107 -0.0026 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.6707 -0.2150 -0.2327 -1.1003 3.0792 1.0484 0.0000
2 Li :px 0.3040 0.6061 2.0336 1.5767 -3.4234 -0.7810 -0.0000
3 Li :px 0.2657 -1.1913 -0.9412 0.0257 -0.5835 -0.3390 -0.0000
4 Li :dxz -0.0516 -0.0259 0.0522 -0.4113 -0.3885 -0.1680 0.0000
5 Li :dxz -0.0062 0.0813 -0.3878 1.1505 0.4099 0.3835 -0.0000
6 Li :fxxx 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 -0.2041
7 Li :fxyy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 0.6124
8 Li :fxzz -0.0021 -0.0255 -0.0731 -0.1292 0.1485 0.7773 0.0000
9 F :px -0.8833 0.0591 -0.1318 -0.1884 -0.3046 0.0010 -0.0000
10 F :px -0.0496 0.0004 -0.0446 0.0932 0.1071 -0.0192 0.0000
11 F :px 0.0240 0.0280 -0.0164 0.1052 -0.0626 -0.6984 -0.0000
13 F :dxz 0.0293 -0.0018 0.0097 -0.0038 -0.0282 0.0192 -0.0000
Orbital 8 9 10 11
1 Li :px -0.5098 9.0524 -10.1866 -9.9831
2 Li :px 1.6197 -4.1199 5.9529 5.2119
3 Li :px -0.1851 -3.6527 3.7555 3.8398
4 Li :dxz -1.9335 1.7242 -2.5943 -1.7547
5 Li :dxz 0.6035 -0.4527 -0.0459 0.2516
6 Li :fxxx -0.2373 -0.3775 0.0264 0.1843
7 Li :fxyy -0.2373 -0.3775 0.0264 0.1843
8 Li :fxzz -0.7925 0.2812 -1.0366 -0.3072
9 F :px 0.2338 -0.3755 -0.0663 -0.4022
10 F :px -0.0136 -0.3951 -1.6332 0.1865
11 F :px 1.4701 -1.3500 5.2825 2.8391
12 F :dxz -0.0009 -0.0195 0.0168 0.0027
13 F :dxz -0.0576 0.0148 0.1094 -1.2094
14 F :fxxx -0.0019 0.0284 0.1008 -0.0249
15 F :fxyy -0.0019 0.0284 0.1008 -0.0249
16 F :fxzz 0.0015 0.0257 0.1021 -0.0162
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.6707 -0.2150 -0.2327 -1.1003 3.0792 1.0484 0.0000
2 Li :py 0.3040 0.6061 2.0336 1.5767 -3.4234 -0.7810 -0.0000
3 Li :py 0.2657 -1.1913 -0.9412 0.0257 -0.5835 -0.3390 -0.0000
4 Li :dyz -0.0516 -0.0259 0.0522 -0.4113 -0.3885 -0.1680 0.0000
5 Li :dyz -0.0062 0.0813 -0.3878 1.1505 0.4099 0.3835 -0.0000
6 Li :fxxy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 0.6124
7 Li :fyyy 0.0111 -0.0206 -0.0734 -0.0349 0.2326 -0.1127 -0.2041
8 Li :fyzz -0.0021 -0.0255 -0.0731 -0.1292 0.1485 0.7773 0.0000
9 F :py -0.8833 0.0591 -0.1318 -0.1884 -0.3046 0.0010 0.0000
10 F :py -0.0496 0.0004 -0.0446 0.0932 0.1071 -0.0192 0.0000
11 F :py 0.0240 0.0280 -0.0164 0.1052 -0.0626 -0.6984 -0.0000
13 F :dyz 0.0293 -0.0018 0.0097 -0.0038 -0.0282 0.0192 -0.0000
Orbital 8 9 10 11
1 Li :py -0.5098 9.0524 -10.1866 -9.9831
2 Li :py 1.6197 -4.1199 5.9529 5.2119
3 Li :py -0.1851 -3.6527 3.7555 3.8398
4 Li :dyz -1.9335 1.7242 -2.5943 -1.7547
5 Li :dyz 0.6035 -0.4527 -0.0459 0.2516
6 Li :fxxy -0.2373 -0.3775 0.0264 0.1843
7 Li :fyyy -0.2373 -0.3775 0.0264 0.1843
8 Li :fyzz -0.7925 0.2812 -1.0366 -0.3072
9 F :py 0.2338 -0.3755 -0.0663 -0.4022
10 F :py -0.0136 -0.3951 -1.6332 0.1865
11 F :py 1.4701 -1.3500 5.2825 2.8391
12 F :dyz -0.0009 -0.0195 0.0168 0.0027
13 F :dyz -0.0576 0.0148 0.1094 -1.2094
14 F :fxxy -0.0019 0.0284 0.1008 -0.0249
15 F :fyyy -0.0019 0.0284 0.1008 -0.0249
16 F :fyzz 0.0015 0.0257 0.1021 -0.0162
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2650 -1.4147 -0.3147 -0.4101 -0.0682 0.1549
2 Li :dxy 1.1770 0.8783 0.1631 0.1692 0.0436 -0.0622
3 Li :fxyz -0.0353 0.2217 -0.9808 -0.3151 -0.0018 0.1222
4 F :dxy -0.0008 -0.0068 -0.0178 -0.0061 0.0293 1.1749
5 F :dxy 0.0196 -0.0143 0.0208 1.0946 -0.0104 -0.6626
6 F :fxyz -0.0013 0.0015 -0.0005 -0.0086 -1.0007 0.0310
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:11:06 2019
Host name : nazare062.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1376
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4883
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -106.8446773599327599
Iter. 1: Coupled cluster CC2 energy : -106.8445529809971077
Iter. 2: Coupled cluster CC2 energy : -106.8472042525228716
Iter. 3: Coupled cluster CC2 energy : -106.8480131547004532
Iter. 4: Coupled cluster CC2 energy : -106.8479312174239908
Iter. 5: Coupled cluster CC2 energy : -106.8479314354226659
Iter. 6: Coupled cluster CC2 energy : -106.8479856192475097
Iter. 7: Coupled cluster CC2 energy : -106.8479878062047419
Iter. 8: Coupled cluster CC2 energy : -106.8479849437230342
Iter. 9: Coupled cluster CC2 energy : -106.8479851044490374
Iter. 10: Coupled cluster CC2 energy : -106.8479851060811541
CC2 energy converged to within 0.10D-07 is -106.847985106081
Final 2-norm of the CC vector function: 1.35362351D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5797459477
Total MP2 energy: -106.8446773599
Total CC2 energy: -106.8479851061
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2135927407 5.8121541324
2 0.2935624115 7.9882395702
3 0.3414176379 9.2904465214
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.634392365354458
@@ 1 2 -106.554422694534679
@@ 1 3 -106.506567468164448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9076 %
Double Excitation Contribution : 7.0924 %
||T1||/||T2|| : 3.6193
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.813746 |
| 1 1 | 2 2 | 30 | | -0.274941 |
| 1 1 | 3 2 | 31 | | -0.370486 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.074681 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | 0.054087 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061183 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | 0.054087 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.192777
Printed all double excitations greater than 0.053263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9283 %
Double Excitation Contribution : 7.0717 %
||T1||/||T2|| : 3.6250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.209233 |
| 1 1 | 2 2 | 30 | | 0.853399 |
| 1 1 | 3 2 | 31 | | -0.277999 |
| 1 1 | 4 2 | 32 | | -0.214825 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.093947 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.054373 |
| 2 1 2 1 | 2 2 1 2 | 58 30 | 1683 | 0.054395 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058476 |
| 3 1 3 1 | 2 2 1 2 | 73 30 | 2658 | 0.054395 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192799
Printed all double excitations greater than 0.053185
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5771 %
Double Excitation Contribution : 7.4229 %
||T1||/||T2|| : 3.5315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.461001 |
| 1 1 | 3 2 | 31 | | 0.798155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.076487 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.060205 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.060205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9288
Printed all single excitations greater than 0.192434
Printed all double excitations greater than 0.054490
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2116332039 5.7588324230
2 0.2907248552 7.9110257353
3 0.3405788034 9.2676206724
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.636351902178816
@@ 1 2 -106.557260250841594
@@ 1 3 -106.507406302705945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5815 %
Double Excitation Contribution (+/-): 0.8260 % / 1.5925 %
||T1||/||T2|| : 6.3520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.822213 |
| 1 1 | 2 2 | 30 | | -0.301714 |
| 1 1 | 3 2 | 31 | | -0.377202 |
| 1 1 | 4 2 | 32 | | 0.210676 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.036577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197567
Printed all double excitations greater than 0.031103
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3534 %
Double Excitation Contribution (+/-): 0.8921 % / 1.7545 %
||T1||/||T2|| : 6.0650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.241021 |
| 1 1 | 2 2 | 30 | | 0.852681 |
| 1 1 | 3 2 | 31 | | -0.291334 |
| 1 1 | 4 2 | 32 | | -0.223934 |
| 1 1 | 6 2 | 34 | | 0.213875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.039937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197336
Printed all double excitations greater than 0.032537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0913 %
Double Excitation Contribution (+/-): 0.9781 % / 1.9306 %
||T1||/||T2|| : 5.7775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.476414 |
| 1 1 | 3 2 | 31 | | 0.812272 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.038064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.197070
Printed all double excitations greater than 0.034110
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2864742332 7.7953604247
2 0.3276619687 8.9161357226
3 0.3677962088 10.0082439474
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.561510872924387
@@ 2 2 -106.520323137332525
@@ 2 3 -106.480188897325192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8716 %
Double Excitation Contribution : 7.1284 %
||T1||/||T2|| : 3.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.866413 |
| 2 1 | 2 2 | 17 | | -0.393405 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.060228 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063819 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058339 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063046 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.086017 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.056929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192740
Printed all double excitations greater than 0.053398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4014 %
Double Excitation Contribution : 6.5986 %
||T1||/||T2|| : 3.7623
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 | 31 | | 0.815183 |
| 1 2 | 2 1 | 32 | | -0.296134 |
| 1 2 | 3 1 | 33 | | -0.352759 |
| 1 2 | 4 1 | 34 | | 0.205044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.064621 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.070232 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | 0.053224 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.062604 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.059391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193289
Printed all double excitations greater than 0.051375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8555 %
Double Excitation Contribution : 7.1445 %
||T1||/||T2|| : 3.6051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.393401 |
| 2 1 | 2 2 | 17 | | 0.849662 |
| 2 1 | 4 2 | 19 | | 0.218071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077235 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.054418 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.061340 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.064067 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | 1449 | 0.055099 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.061543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192723
Printed all double excitations greater than 0.053458
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2854080151 7.7663471544
2 0.3253122696 8.8521971569
3 0.3664161000 9.9706892778
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.562577091021097
@@ 2 2 -106.522672836459037
@@ 2 3 -106.481569006079994
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3335 %
Double Excitation Contribution (+/-): 0.8592 % / 1.8074 %
||T1||/||T2|| : 6.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.879245 |
| 2 1 | 2 2 | 17 | | -0.413893 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.043666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7668 %
Double Excitation Contribution (+/-): 0.6858 % / 1.5474 %
||T1||/||T2|| : 6.6165
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 | 31 | | 0.820009 |
| 1 2 | 2 1 | 32 | | -0.319614 |
| 1 2 | 3 1 | 33 | | -0.356993 |
| 1 2 | 4 1 | 34 | | 0.231734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.032758 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | -0.031173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.029888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2957 %
Double Excitation Contribution (+/-): 0.8859 % / 1.8184 %
||T1||/||T2|| : 5.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.417064 |
| 2 1 | 2 2 | 17 | | 0.860021 |
| 2 1 | 4 2 | 19 | | 0.233496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.039239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032890
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2864742332 7.7953604247
2 0.3276619687 8.9161357226
3 0.3677962088 10.0082439474
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.561510872924387
@@ 3 2 -106.520323137332511
@@ 3 3 -106.480188897325192
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7954 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8716 %
Double Excitation Contribution : 7.1284 %
||T1||/||T2|| : 3.6095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.866413 |
| 3 1 | 2 2 | 17 | | -0.393405 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058339 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063046 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.060228 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063819 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.086017 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.056929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.192740
Printed all double excitations greater than 0.053398
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4014 %
Double Excitation Contribution : 6.5986 %
||T1||/||T2|| : 3.7623
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 | 37 | | 0.815183 |
| 1 3 | 2 1 | 38 | | -0.296134 |
| 1 3 | 3 1 | 39 | | -0.352759 |
| 1 3 | 4 1 | 40 | | 0.205044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | 0.053224 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.059391 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.064621 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.070232 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.062604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.193289
Printed all double excitations greater than 0.051375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8555 %
Double Excitation Contribution : 7.1445 %
||T1||/||T2|| : 3.6051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.393401 |
| 3 1 | 2 2 | 17 | | 0.849662 |
| 3 1 | 4 2 | 19 | | 0.218071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077235 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.054418 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.055099 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.061543 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.061340 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.064067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.192723
Printed all double excitations greater than 0.053458
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2854080151 7.7663471544
2 0.3253122696 8.8521971569
3 0.3664161000 9.9706892778
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.562577091021097
@@ 3 2 -106.522672836459037
@@ 3 3 -106.481569006080008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3335 %
Double Excitation Contribution (+/-): 0.8592 % / 1.8074 %
||T1||/||T2|| : 6.0417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.879245 |
| 3 1 | 2 2 | 17 | | -0.413893 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.043666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197315
Printed all double excitations greater than 0.032659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7668 %
Double Excitation Contribution (+/-): 0.6858 % / 1.5474 %
||T1||/||T2|| : 6.6165
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 | 37 | | 0.820009 |
| 1 3 | 2 1 | 38 | | -0.319614 |
| 1 3 | 3 1 | 39 | | -0.356993 |
| 1 3 | 4 1 | 40 | | 0.231734 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.032758 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | -0.031173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.197754
Printed all double excitations greater than 0.029888
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2957 %
Double Excitation Contribution (+/-): 0.8859 % / 1.8184 %
||T1||/||T2|| : 5.9982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.417064 |
| 3 1 | 2 2 | 17 | | 0.860021 |
| 3 1 | 4 2 | 19 | | 0.233496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.039239 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032890
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3982440194 10.8367710208
2 0.3995461928 10.8722049618
3 0.4267960017 11.6137099827
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.449741086696676
@@ 4 2 -106.448438913283411
@@ 4 3 -106.421189104339064
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3311 %
Double Excitation Contribution : 6.6689 %
||T1||/||T2|| : 3.7410
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 | 28 | | 0.612970 |
| 2 3 | 2 1 | 29 | | -0.280452 |
| 3 2 | 1 1 | 13 | | 0.612970 |
| 3 2 | 2 1 | 14 | | -0.280452 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.051725 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.193216
Printed all double excitations greater than 0.051648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4767 %
Double Excitation Contribution : 6.5233 %
||T1||/||T2|| : 3.7855
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 | 28 | | 0.615422 |
| 2 3 | 2 1 | 29 | | -0.276885 |
| 3 2 | 1 1 | 13 | | -0.615422 |
| 3 2 | 2 1 | 14 | | 0.276885 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.052000 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.052000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.193367
Printed all double excitations greater than 0.051081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0610 %
Double Excitation Contribution : 6.9390 %
||T1||/||T2|| : 3.6621
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.959637 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.087915 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.061596 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062484 |
| 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.053800 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.069485 |
| 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.053630 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062484 |
| 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.053800 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.069485 |
| 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.053630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.192936
Printed all double excitations greater than 0.052684
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3962024565 10.7812172676
2 0.3993033423 10.8655966635
3 0.4272823574 11.6269443943
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.451782649624391
@@ 4 2 -106.448681763784890
@@ 4 3 -106.420702748646278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5977 %
Double Excitation Contribution (+/-): 0.7730 % / 1.6293 %
||T1||/||T2|| : 6.3739
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 | 28 | | 0.616361 |
| 2 3 | 2 1 | 29 | | -0.301029 |
| 3 2 | 1 1 | 13 | | 0.616361 |
| 3 2 | 2 1 | 14 | | -0.301029 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006706 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006842 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006842 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006706 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.012741 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.014286 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012146 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013393 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011866 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.018718 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.014196 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.010000 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.007493 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011186 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008747 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008127 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.009091 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.024060 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025892 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007542 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007990 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.015202 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.015937 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.007486 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007792 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.009682 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010846 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006303 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.006393 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.008029 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.008510 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014740 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019973 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.015630 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.017674 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.019567 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021582 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010451 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010940 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.015379 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.016298 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.011965 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.012585 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008982 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009608 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006770 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007063 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.008164 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.006495 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008356 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.010159 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007755 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007666 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.007934 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008160 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008657 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006828 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.006984 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.007934 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008160 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008657 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.006828 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006984 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.011323 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.022595 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019976 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024657 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.009006 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.012741 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.014286 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012146 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013393 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008127 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009091 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.024060 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025892 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007542 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007990 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.015202 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015937 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007486 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007792 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009682 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010846 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022595 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019976 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024657 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011866 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.018718 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014196 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008982 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009608 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006770 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007063 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009006 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.007493 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011186 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008747 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006303 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006393 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.008029 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008510 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010000 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019973 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017674 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021582 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010940 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.016298 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012585 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011323 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014740 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008164 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.006495 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.010159 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007666 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.015630 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.019567 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008356 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010451 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.015379 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007755 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011965 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197583
Printed all double excitations greater than 0.006200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4903 %
Double Excitation Contribution (+/-): 0.8039 % / 1.7058 %
||T1||/||T2|| : 6.2326
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 | 28 | | 0.627685 |
| 2 3 | 2 1 | 29 | | -0.284142 |
| 3 2 | 1 1 | 13 | | -0.627685 |
| 3 2 | 2 1 | 14 | | 0.284142 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006847 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006847 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006847 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006847 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.013045 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.014620 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.012444 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.013716 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012139 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019130 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014508 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010460 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.007426 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010897 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008347 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.008312 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.009294 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.024635 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.026514 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007724 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.008170 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.015525 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.016281 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.007659 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007972 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009897 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011082 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006440 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.006527 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.008193 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.008688 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015531 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020648 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.016329 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018167 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.020319 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.022055 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010876 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011161 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.015821 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.016561 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.012275 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012816 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008492 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009092 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006421 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006707 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008222 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008439 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009812 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007634 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007105 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.008101 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008334 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008842 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.006969 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.007131 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.008101 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008334 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008842 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.006969 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.007131 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.013167 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023773 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020622 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025328 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009780 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013045 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.014620 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012444 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013716 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008312 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009294 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.024635 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.026514 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007724 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008170 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.015525 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.016281 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.007659 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007972 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009897 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011082 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023773 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020622 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025328 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012139 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019130 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014508 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008492 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009092 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006421 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006707 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009780 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.007426 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.010897 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008347 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006440 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.006527 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.008193 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008688 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.010460 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020648 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018167 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.022055 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011161 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.016561 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.012816 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.013167 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015531 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008222 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009812 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007105 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.016329 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.020319 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008439 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010876 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.015821 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007634 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.012275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.197474
Printed all double excitations greater than 0.006337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3200 %
Double Excitation Contribution (+/-): 0.8879 % / 1.7922 %
||T1||/||T2|| : 6.0260
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.981267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.044864 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.035541 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.035541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197302
Printed all double excitations greater than 0.032742
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -106.8479851060811541
Iter. 1: Coupled cluster CCSD energy : -106.8403130047904455
Iter. 2: Coupled cluster CCSD energy : -106.8427264187484269
Iter. 3: Coupled cluster CCSD energy : -106.8439055471479406
Iter. 4: Coupled cluster CCSD energy : -106.8437883016116103
Iter. 5: Coupled cluster CCSD energy : -106.8437364069586835
Iter. 6: Coupled cluster CCSD energy : -106.8437323836157162
Iter. 7: Coupled cluster CCSD energy : -106.8437255233728678
Iter. 8: Coupled cluster CCSD energy : -106.8437251968866946
Iter. 9: Coupled cluster CCSD energy : -106.8437268898458399
Iter. 10: Coupled cluster CCSD energy : -106.8437269723705043
Iter. 11: Coupled cluster CCSD energy : -106.8437271490117411
Iter. 12: Coupled cluster CCSD energy : -106.8437272230816433
Iter. 13: Coupled cluster CCSD energy : -106.8437272128566917
Iter. 14: Coupled cluster CCSD energy : -106.8437271880228252
Iter. 15: Coupled cluster CCSD energy : -106.8437271864267188
CCSD energy converged to within 0.10D-07 is -106.843727186427
Final 2-norm of the CC vector function: 1.14870796D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5797459477
Total RSTAR energy: -106.8479851061
Total CCSD energy: -106.8437271864
+--------------------------------------------+
! 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: 8890
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 0.2459249022 6.6919569992
2 0.3290258135 8.9532478260
3 0.3814144101 10.3788140554
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.597802284275588
@@ 1 2 -106.514701372930261
@@ 1 3 -106.462312776363788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5297 %
Double Excitation Contribution : 4.4703 %
||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 1 | 1 2 | 29 | | 0.797236 |
| 1 1 | 2 2 | 30 | | -0.304762 |
| 1 1 | 3 2 | 31 | | -0.384758 |
| 1 1 | 4 2 | 32 | | 0.230371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.052574 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | -0.045202 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.043467 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.043467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.195479
Printed all double excitations greater than 0.042286
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6354 %
Double Excitation Contribution : 4.3646 %
||T1||/||T2|| : 4.6810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.237431 |
| 1 1 | 2 2 | 30 | | 0.830015 |
| 1 1 | 3 2 | 31 | | -0.322770 |
| 1 1 | 4 2 | 32 | | -0.233391 |
| 1 1 | 6 2 | 34 | | 0.207330 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.065318 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.046747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.195587
Printed all double excitations greater than 0.041783
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6526 %
Double Excitation Contribution : 4.3474 %
||T1||/||T2|| : 4.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.510637 |
| 1 1 | 3 2 | 31 | | 0.773503 |
| 1 1 | 4 2 | 32 | | -0.213820 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.051106 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.044518 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.041737 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.041737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195604
Printed all double excitations greater than 0.041701
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.2390887555 6.5059359874
2 0.3234686546 8.8020298408
3 0.3795692220 10.3286039342
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.604638430880570
@@ 1 2 -106.520258531803904
@@ 1 3 -106.464157964423990
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5257 %
Double Excitation Contribution (+/-): 0.4163 % / 1.0580 %
||T1||/||T2|| : 8.1748
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.791817 |
| 1 1 | 2 2 | 30 | | -0.332403 |
| 1 1 | 3 2 | 31 | | -0.394234 |
| 1 1 | 4 2 | 32 | | 0.244244 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.024298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.198520
Printed all double excitations greater than 0.024284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8020 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5146 %
Double Excitation Contribution (+/-): 0.4259 % / 1.0595 %
||T1||/||T2|| : 8.1438
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.262136 |
| 1 1 | 2 2 | 30 | | 0.809595 |
| 1 1 | 3 2 | 31 | | -0.347732 |
| 1 1 | 4 2 | 32 | | -0.235228 |
| 1 1 | 6 2 | 34 | | 0.267393 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.024727 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198509
Printed all double excitations greater than 0.024376
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4437 %
Double Excitation Contribution (+/-): 0.4458 % / 1.1105 %
||T1||/||T2|| : 7.9533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.535281 |
| 1 1 | 3 2 | 31 | | 0.768790 |
| 1 1 | 4 2 | 32 | | -0.220421 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 13 1 2 1 | 41 1 | (+) 821 | -0.006308 |
| 1 1 1 1 | 18 1 2 1 | 46 1 | (-) 1036 | -0.005064 |
| 1 1 1 1 | 6 3 2 1 | 34 3 | (+) 564 | -0.005195 |
| 1 1 1 1 | 8 3 2 1 | 36 3 | (+) 633 | 0.005141 |
| 1 1 1 1 | 13 3 2 1 | 41 3 | (+) 823 | -0.009199 |
| 1 1 1 1 | 16 3 2 1 | 44 3 | (-) 949 | 0.005719 |
| 1 1 1 1 | 18 3 2 1 | 46 3 | (+) 1038 | -0.005955 |
| 1 1 1 1 | 18 3 2 1 | 46 3 | (-) 1038 | -0.007396 |
| 1 1 1 1 | 3 4 2 1 | 31 4 | (-) 469 | 0.006240 |
| 1 1 1 1 | 3 6 2 1 | 31 6 | (-) 471 | -0.006799 |
| 1 1 1 1 | 1 8 2 1 | 29 8 | (-) 414 | 0.007027 |
| 1 1 1 1 | 3 8 2 1 | 31 8 | (-) 473 | 0.010086 |
| 1 1 1 1 | 1 13 2 1 | 29 13 | (-) 419 | -0.005649 |
| 1 1 1 1 | 3 13 2 1 | 31 13 | (-) 478 | -0.008009 |
| 1 1 1 1 | 1 15 2 1 | 29 15 | (-) 421 | 0.006300 |
| 1 1 1 1 | 3 15 2 1 | 31 15 | (-) 480 | 0.009565 |
| 1 1 1 1 | 3 19 2 1 | 31 19 | (-) 484 | 0.006743 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.009646 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.014479 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.018996 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | 0.005705 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.015386 |
| 1 1 1 1 | 13 1 2 2 | 41 29 | (-) 849 | 0.009146 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.009260 |
| 1 1 1 1 | 15 1 2 2 | 43 29 | (-) 932 | 0.005537 |
| 1 1 1 1 | 16 1 2 2 | 44 29 | (-) 975 | 0.007989 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.009204 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.024932 |
| 1 1 1 1 | 8 3 2 2 | 36 31 | (-) 661 | 0.007650 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | (-) 811 | -0.021358 |
| 1 1 1 1 | 13 3 2 2 | 41 31 | (-) 851 | 0.010913 |
| 1 1 1 1 | 14 3 2 2 | 42 31 | (-) 892 | -0.012588 |
| 1 1 1 1 | 15 3 2 2 | 43 31 | (-) 934 | 0.008667 |
| 1 1 1 1 | 16 3 2 2 | 44 31 | (-) 977 | 0.012401 |
| 1 1 1 1 | 20 3 2 2 | 48 31 | (-) 1159 | 0.006341 |
| 1 1 1 1 | 6 4 2 2 | 34 32 | (-) 593 | -0.006827 |
| 1 1 1 1 | 12 4 2 2 | 40 32 | (-) 812 | 0.005959 |
| 1 1 1 1 | 12 7 2 2 | 40 35 | (-) 815 | -0.005003 |
| 2 1 2 1 | 10 1 1 1 | 66 1 | (-) 2146 | 0.005467 |
| 2 1 2 1 | 10 3 1 1 | 66 3 | (-) 2148 | 0.007721 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | -0.005536 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (+) 1682 | 0.010507 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.011117 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.009915 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.011220 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (+) 1799 | 0.012293 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | (-) 1799 | 0.013347 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (+) 1982 | -0.007825 |
| 2 1 2 1 | 7 1 1 2 | 63 29 | (-) 1982 | -0.009379 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (+) 2045 | 0.009760 |
| 2 1 2 1 | 8 1 1 2 | 64 29 | (-) 2045 | 0.011818 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (+) 2109 | 0.008727 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | (-) 2109 | 0.010313 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (+) 1627 | -0.006880 |
| 2 1 2 1 | 1 3 1 2 | 57 31 | (-) 1627 | -0.008056 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (+) 1684 | 0.013549 |
| 2 1 2 1 | 2 3 1 2 | 58 31 | (-) 1684 | 0.016744 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (+) 1742 | 0.012466 |
| 2 1 2 1 | 3 3 1 2 | 59 31 | (-) 1742 | 0.014814 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (+) 1801 | 0.016613 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | (-) 1801 | 0.021189 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | (+) 1984 | -0.009286 |
| 2 1 2 1 | 7 3 1 2 | 63 31 | (-) 1984 | -0.011722 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (+) 2047 | 0.015013 |
| 2 1 2 1 | 8 3 1 2 | 64 31 | (-) 2047 | 0.018655 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (+) 2111 | 0.011016 |
| 2 1 2 1 | 9 3 1 2 | 65 31 | (-) 2111 | 0.013919 |
| 2 1 2 1 | 11 3 1 2 | 67 31 | (+) 2242 | 0.005016 |
| 2 1 2 1 | 11 3 1 2 | 67 31 | (-) 2242 | 0.005963 |
| 2 1 2 1 | 4 4 1 2 | 60 32 | (-) 1802 | -0.006357 |
| 2 1 2 1 | 8 4 1 2 | 64 32 | (-) 2048 | -0.005643 |
| 2 1 2 1 | 4 7 1 2 | 60 35 | (-) 1805 | 0.006209 |
| 2 1 2 1 | 8 7 1 2 | 64 35 | (-) 2051 | 0.005573 |
| 3 1 3 1 | 10 1 1 1 | 81 1 | (-) 3241 | 0.005467 |
| 3 1 3 1 | 10 3 1 1 | 81 3 | (-) 3243 | 0.007721 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | -0.005536 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (+) 2657 | 0.010507 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.011117 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.009915 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.011220 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (+) 2804 | 0.012293 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | (-) 2804 | 0.013347 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (+) 3032 | -0.007825 |
| 3 1 3 1 | 7 1 1 2 | 78 29 | (-) 3032 | -0.009379 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (+) 3110 | 0.009760 |
| 3 1 3 1 | 8 1 1 2 | 79 29 | (-) 3110 | 0.011818 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (+) 3189 | 0.008727 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | (-) 3189 | 0.010313 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (+) 2587 | -0.006880 |
| 3 1 3 1 | 1 3 1 2 | 72 31 | (-) 2587 | -0.008056 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (+) 2659 | 0.013549 |
| 3 1 3 1 | 2 3 1 2 | 73 31 | (-) 2659 | 0.016744 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (+) 2732 | 0.012466 |
| 3 1 3 1 | 3 3 1 2 | 74 31 | (-) 2732 | 0.014814 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (+) 2806 | 0.016613 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | (-) 2806 | 0.021189 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | (+) 3034 | -0.009286 |
| 3 1 3 1 | 7 3 1 2 | 78 31 | (-) 3034 | -0.011722 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (+) 3112 | 0.015013 |
| 3 1 3 1 | 8 3 1 2 | 79 31 | (-) 3112 | 0.018655 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (+) 3191 | 0.011016 |
| 3 1 3 1 | 9 3 1 2 | 80 31 | (-) 3191 | 0.013919 |
| 3 1 3 1 | 11 3 1 2 | 82 31 | (+) 3352 | 0.005016 |
| 3 1 3 1 | 11 3 1 2 | 82 31 | (-) 3352 | 0.005963 |
| 3 1 3 1 | 4 4 1 2 | 75 32 | (-) 2807 | -0.006357 |
| 3 1 3 1 | 8 4 1 2 | 79 32 | (-) 3113 | -0.005643 |
| 3 1 3 1 | 4 7 1 2 | 75 35 | (-) 2810 | 0.006209 |
| 3 1 3 1 | 8 7 1 2 | 79 35 | (-) 3116 | 0.005573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.198438
Printed all double excitations greater than 0.004990
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.3198997889 8.7049160655
2 0.3522932188 9.5863861314
3 0.4031525336 10.9703384868
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.523827397489555
@@ 2 2 -106.491433967624474
@@ 2 3 -106.440574652835025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6623 %
Double Excitation Contribution : 4.3377 %
||T1||/||T2|| : 4.6961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.832010 |
| 2 1 | 2 2 | 17 | | -0.468339 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.044364 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.043297 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.056221 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.046516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5203 %
Double Excitation Contribution : 4.4797 %
||T1||/||T2|| : 4.6177
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 | 31 | | 0.797587 |
| 1 2 | 2 1 | 32 | | -0.324863 |
| 1 2 | 3 1 | 33 | | -0.367423 |
| 1 2 | 4 1 | 34 | | 0.235378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.044620 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.056918 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.049557 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.043946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6733 %
Double Excitation Contribution : 4.3267 %
||T1||/||T2|| : 4.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.488862 |
| 2 1 | 2 2 | 17 | | 0.807443 |
| 2 1 | 4 2 | 19 | | 0.246000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.052188 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.044712 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.045871 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.043064 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041601
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.3177729413 8.6470415982
2 0.3471217351 9.4456629002
3 0.4011695856 10.9163797263
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.525954245090873
@@ 2 2 -106.496605451370328
@@ 2 3 -106.442557600855721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5217 %
Double Excitation Contribution (+/-): 0.3997 % / 1.0786 %
||T1||/||T2|| : 8.1637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.831529 |
| 2 1 | 2 2 | 17 | | -0.490394 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.028085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6060 %
Double Excitation Contribution (+/-): 0.3424 % / 1.0516 %
||T1||/||T2|| : 8.4106
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 | 31 | | 0.790379 |
| 1 2 | 2 1 | 32 | | -0.348311 |
| 1 2 | 3 1 | 33 | | -0.370706 |
| 1 2 | 4 1 | 34 | | 0.267874 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.026396 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | -0.024082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4911 %
Double Excitation Contribution (+/-): 0.4207 % / 1.0882 %
||T1||/||T2|| : 8.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.517558 |
| 2 1 | 2 2 | 17 | | 0.802432 |
| 2 1 | 4 2 | 19 | | 0.260202 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.026043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024568
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.3198997889 8.7049160655
2 0.3522932188 9.5863861314
3 0.4031525336 10.9703384868
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.523827397489555
@@ 3 2 -106.491433967624474
@@ 3 3 -106.440574652835025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6623 %
Double Excitation Contribution : 4.3377 %
||T1||/||T2|| : 4.6961
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.832010 |
| 3 1 | 2 2 | 17 | | -0.468339 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.043297 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.044364 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.056221 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.046516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195614
Printed all double excitations greater than 0.041654
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5203 %
Double Excitation Contribution : 4.4797 %
||T1||/||T2|| : 4.6177
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 | 37 | | 0.797587 |
| 1 3 | 2 1 | 38 | | -0.324863 |
| 1 3 | 3 1 | 39 | | -0.367423 |
| 1 3 | 4 1 | 40 | | 0.235378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.043946 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.044620 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.056918 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.049557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042331
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6733 %
Double Excitation Contribution : 4.3267 %
||T1||/||T2|| : 4.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.488862 |
| 3 1 | 2 2 | 17 | | 0.807443 |
| 3 1 | 4 2 | 19 | | 0.246000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.052188 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.044712 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.043064 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.045871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.195626
Printed all double excitations greater than 0.041601
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.3177729413 8.6470415982
2 0.3471217351 9.4456629002
3 0.4011695856 10.9163797263
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.525954245090873
@@ 3 2 -106.496605451370328
@@ 3 3 -106.442557600855721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5217 %
Double Excitation Contribution (+/-): 0.3997 % / 1.0786 %
||T1||/||T2|| : 8.1637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.831529 |
| 3 1 | 2 2 | 17 | | -0.490394 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.028085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198516
Printed all double excitations greater than 0.024317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6060 %
Double Excitation Contribution (+/-): 0.3424 % / 1.0516 %
||T1||/||T2|| : 8.4106
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 | 37 | | 0.790379 |
| 1 3 | 2 1 | 38 | | -0.348311 |
| 1 3 | 3 1 | 39 | | -0.370706 |
| 1 3 | 4 1 | 40 | | 0.267874 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.026396 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | -0.024082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.198601
Printed all double excitations greater than 0.023613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4911 %
Double Excitation Contribution (+/-): 0.4207 % / 1.0882 %
||T1||/||T2|| : 8.0791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.517558 |
| 3 1 | 2 2 | 17 | | 0.802432 |
| 3 1 | 4 2 | 19 | | 0.260202 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.026043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.198485
Printed all double excitations greater than 0.024568
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.4253121978 11.5733336237
2 0.4268578204 11.6153921550
3 0.4597789947 12.5112228768
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.418414988620725
@@ 4 2 -106.416869365985761
@@ 4 3 -106.383948191712562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6683 %
Double Excitation Contribution : 4.3317 %
||T1||/||T2|| : 4.6995
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 | 28 | | 0.590654 |
| 2 3 | 2 1 | 29 | | -0.328826 |
| 3 2 | 1 1 | 13 | | 0.590654 |
| 3 2 | 2 1 | 14 | | -0.328826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012509 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012509 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014371 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014254 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014254 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014371 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.013268 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.013845 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020557 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.034462 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.026032 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008861 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.013900 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.015377 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.022959 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010196 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019699 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013155 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.009001 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.031851 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.009199 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.023646 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.012667 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.016663 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | 0.008734 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.013050 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.026145 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.023720 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.031317 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.017063 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026584 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.020508 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.015682 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.012716 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.008518 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.010250 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.016577 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.012645 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.019274 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | 0.008335 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015676 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010143 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009162 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.009969 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013565 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.014356 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011431 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009162 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.009969 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013565 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.014356 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011431 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.016016 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.031386 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.028749 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.039127 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.010838 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.018907 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.013268 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013845 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.009001 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.031851 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.009199 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023646 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012667 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.016663 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.031386 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.028749 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.039127 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020557 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034462 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.026032 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008861 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015682 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012716 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010838 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.018907 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.015377 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.022959 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010196 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019699 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013155 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.008734 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.013050 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.013900 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.008518 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.026145 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.023720 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.031317 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.017063 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.026584 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020508 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.016016 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.010250 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.016577 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.012645 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.019274 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008335 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015676 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.195620
Printed all double excitations greater than 0.008325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8447 %
Double Excitation Contribution : 4.1553 %
||T1||/||T2|| : 4.8027
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 | 28 | | 0.593226 |
| 2 3 | 2 1 | 29 | | -0.326012 |
| 3 2 | 1 1 | 13 | | -0.593226 |
| 3 2 | 2 1 | 14 | | 0.326012 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.012571 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012571 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014462 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014462 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014462 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014462 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.013348 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.013915 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.020552 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034426 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.026054 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008859 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.013748 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.014169 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021827 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009896 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019188 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.012862 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.009070 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.032005 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.009225 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.023747 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.012719 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.016743 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | 5171 | -0.008766 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.013104 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.025994 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.023682 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.031341 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.017119 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026735 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.020637 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.015576 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.012617 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.008459 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.009798 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.015865 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.012312 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018820 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | 5292 | -0.008253 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.015666 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010161 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009134 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.009998 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013584 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.014412 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011465 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009134 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009998 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.013584 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.014412 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011465 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.013748 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.030173 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.028394 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038818 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.015865 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.013348 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.013915 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.009070 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.032005 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.009225 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.023747 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.012719 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.016743 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030173 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.028394 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.038818 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020552 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034426 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.026054 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008859 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.015576 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.012617 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.015865 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.014169 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021827 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009896 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019188 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.012862 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | 6461 | 0.008766 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.013104 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.013748 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.008459 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025994 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.023682 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.031341 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.017119 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.026735 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.020637 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.013748 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.009798 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.015865 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.012312 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.018820 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | 6567 | 0.008253 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015666 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.195801
Printed all double excitations greater than 0.008154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6152 %
Double Excitation Contribution : 4.3848 %
||T1||/||T2|| : 4.6697
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.971089 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.063909 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.054177 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.051863 |
| 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.045826 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.051863 |
| 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.045826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.195566
Printed all double excitations greater than 0.041880
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.4216303263 11.4731448022
2 0.4263749984 11.6022538996
3 0.4600462067 12.5184940850
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.422096860175557
@@ 4 2 -106.417352188005921
@@ 4 3 -106.383680979722612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6326 %
Double Excitation Contribution (+/-): 0.3421 % / 1.0253 %
||T1||/||T2|| : 8.4929
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 | 28 | | 0.583122 |
| 2 3 | 2 1 | 29 | | -0.351182 |
| 3 2 | 1 1 | 13 | | 0.583122 |
| 3 2 | 2 1 | 14 | | -0.351182 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006166 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006166 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006998 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007100 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007100 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006998 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.005697 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.006618 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.005922 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.006883 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010102 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016991 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012851 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.005345 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.007596 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011640 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005398 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010471 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007075 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.013639 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.015757 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.010213 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.011694 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | 0.005243 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006242 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.006688 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008232 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.005487 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006454 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007611 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011967 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.008981 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.011345 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012092 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015151 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007150 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008363 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010724 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013067 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008483 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010101 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007234 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008488 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006003 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006846 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006688 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.005958 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006426 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009531 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006821 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008237 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.005412 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.004916 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005508 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006681 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007080 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.004716 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005641 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.004916 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005508 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006681 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007080 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.004716 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005641 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006680 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014725 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.013896 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019069 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008330 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.005697 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.006618 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.005922 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.006883 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.013639 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.015757 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010213 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.011694 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005243 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006242 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006688 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008232 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014725 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.013896 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019069 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010102 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016991 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012851 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.007234 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.008488 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006003 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006846 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008330 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.007596 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011640 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005398 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010471 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007075 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.005487 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006454 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005345 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011967 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.011345 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015151 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008363 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013067 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010101 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006680 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007611 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006688 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.005958 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009531 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008237 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.005412 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.008981 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012092 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006426 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007150 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010724 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006821 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.004678
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5678 %
Double Excitation Contribution (+/-): 0.3555 % / 1.0767 %
||T1||/||T2|| : 8.2959
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 | 28 | | 0.599774 |
| 2 3 | 2 1 | 29 | | -0.332849 |
| 3 2 | 1 1 | 13 | | -0.599774 |
| 3 2 | 2 1 | 14 | | 0.332849 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006365 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006365 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007232 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007232 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007232 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007232 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.005844 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.006777 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006079 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.007061 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010439 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017536 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.013251 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.005594 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.007714 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011509 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005185 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010067 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.006744 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014004 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016184 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.010480 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012007 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (+) 5169 | -0.005400 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006427 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006878 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008462 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.005627 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006625 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.008161 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012437 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.009512 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.011744 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.012758 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.015597 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007567 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008606 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011237 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013370 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.008856 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.010349 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.006750 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007958 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005635 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006449 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006596 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.005713 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006532 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009179 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006850 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007704 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.005017 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.005060 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005678 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006883 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007286 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | -0.004853 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | 0.005796 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.005060 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005678 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006883 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007286 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.004853 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005796 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.008045 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.015836 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.014545 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.019832 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.005328 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009332 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.005844 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.006777 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.006079 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.007061 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.014004 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.016184 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.010480 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.012007 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (+) 6459 | 0.005400 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006427 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.006878 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.008462 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015836 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.014545 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.019832 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010439 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017536 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013251 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.006750 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.007958 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.005635 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.006449 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.005328 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009332 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.007714 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.011509 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005185 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010067 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006744 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.005627 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006625 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005594 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012437 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.011744 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.015597 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008606 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013370 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010349 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.008045 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.008161 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006596 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.005713 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.009179 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007704 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.005017 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.009512 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.012758 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.006532 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007567 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011237 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006850 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198563
Printed all double excitations greater than 0.004787
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4416 %
Double Excitation Contribution (+/-): 0.4390 % / 1.1194 %
||T1||/||T2|| : 7.9479
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.985333 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.032265 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.027357 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.026420 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.026420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198435
Printed all double excitations greater than 0.024967
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -106.8437271864267188
Iter. 1: Coupled cluster CC3 energy : -106.8515764933518568
Iter. 2: Coupled cluster CC3 energy : -106.8511430216528453
Iter. 3: Coupled cluster CC3 energy : -106.8512376826706713
Iter. 4: Coupled cluster CC3 energy : -106.8512812109686934
Iter. 5: Coupled cluster CC3 energy : -106.8512874192290383
Iter. 6: Coupled cluster CC3 energy : -106.8512826499807176
Iter. 7: Coupled cluster CC3 energy : -106.8512845450572968
Iter. 8: Coupled cluster CC3 energy : -106.8512849881613533
Iter. 9: Coupled cluster CC3 energy : -106.8512847398004624
Iter. 10: Coupled cluster CC3 energy : -106.8512847958254923
Iter. 11: Coupled cluster CC3 energy : -106.8512847980112639
CC3 energy converged to within 0.10D-07 is -106.851284798011
Final 2-norm of the CC vector function: 6.18641860D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.5797459477
Total RSTAR energy: -106.8437271864
Total CC3 energy: -106.8512847980
+--------------------------------------------+
! 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: 8890
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= 0.381414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2441407044 6.6434065081
2 0.3279871295 8.9249837976
3 0.3801992510 10.3457478942
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.607144093633323
@@ 1 2 -106.523297668480964
@@ 1 3 -106.471085547051743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9334 %
Double Excitation Contribution : 8.0666 %
||T1||/||T2|| : 3.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.782670 |
| 1 1 | 2 2 | 30 | | -0.294252 |
| 1 1 | 3 2 | 31 | | -0.382799 |
| 1 1 | 4 2 | 32 | | 0.221090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.080722 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.063474 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.063474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.191764
Printed all double excitations greater than 0.056804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4103 %
Double Excitation Contribution : 7.5897 %
||T1||/||T2|| : 3.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.223569 |
| 1 1 | 2 2 | 30 | | 0.816544 |
| 1 1 | 3 2 | 31 | | -0.318867 |
| 1 1 | 4 2 | 32 | | -0.233525 |
| 1 1 | 6 2 | 34 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.097932 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.056768 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058472 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3408 %
Double Excitation Contribution : 7.6592 %
||T1||/||T2|| : 3.4722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.503192 |
| 1 1 | 3 2 | 31 | | 0.758698 |
| 1 1 | 4 2 | 32 | | -0.205645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.057132 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.076370 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.059782 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.059782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192188
Printed all double excitations greater than 0.055350
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= 0.380199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244139 6.643368
2 0.327984 8.924906
3 0.380196 10.345670
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.471088398694434
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9334 %
Double Excitation Contribution : 8.0666 %
||T1||/||T2|| : 3.3759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.782672 |
| 1 1 | 2 2 | 30 | | -0.294252 |
| 1 1 | 3 2 | 31 | | -0.382796 |
| 1 1 | 4 2 | 32 | | 0.221089 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.080722 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.063474 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.063474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.191764
Printed all double excitations greater than 0.056804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4103 %
Double Excitation Contribution : 7.5897 %
||T1||/||T2|| : 3.4894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.223570 |
| 1 1 | 2 2 | 30 | | 0.816545 |
| 1 1 | 3 2 | 31 | | -0.318863 |
| 1 1 | 4 2 | 32 | | -0.233527 |
| 1 1 | 6 2 | 34 | | 0.204336 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.097932 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.056768 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.058472 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.058472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.192261
Printed all double excitations greater than 0.055099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3408 %
Double Excitation Contribution : 7.6592 %
||T1||/||T2|| : 3.4722
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.503188 |
| 1 1 | 3 2 | 31 | | 0.758700 |
| 1 1 | 4 2 | 32 | | -0.205645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.057132 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | 0.076370 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | 0.059783 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | 0.059783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192188
Printed all double excitations greater than 0.055350
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= 0.327984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244186 6.644652
2 0.328004 8.925432
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.523281209209927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0773 %
Double Excitation Contribution : 7.9227 %
||T1||/||T2|| : 3.4091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.783248 |
| 1 1 | 2 2 | 30 | | -0.294708 |
| 1 1 | 3 2 | 31 | | -0.382911 |
| 1 1 | 4 2 | 32 | | 0.221419 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.079725 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.062862 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.062862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191914
Printed all double excitations greater than 0.056294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5305 %
Double Excitation Contribution : 7.4695 %
||T1||/||T2|| : 3.5196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.223993 |
| 1 1 | 2 2 | 30 | | 0.817039 |
| 1 1 | 3 2 | 31 | | -0.319135 |
| 1 1 | 4 2 | 32 | | -0.233535 |
| 1 1 | 6 2 | 34 | | 0.204405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | 0.096839 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.056543 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | 0.057924 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | 0.057924 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192386
Printed all double excitations greater than 0.054661
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244244 6.646221
Converged root to diff. -0.000058 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.607040674496105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6462 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2802 %
Double Excitation Contribution : 7.7198 %
||T1||/||T2|| : 3.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.784041 |
| 1 1 | 2 2 | 30 | | -0.295130 |
| 1 1 | 3 2 | 31 | | -0.383174 |
| 1 1 | 4 2 | 32 | | 0.222010 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.078292 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | 0.061973 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | 0.061973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.192125
Printed all double excitations greater than 0.055569
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.379569
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2394911931 6.5168868701
2 0.3235776957 8.8049969997
3 0.3787709768 10.3068825786
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.611793604921928
@@ 1 2 -106.527707102301463
@@ 1 3 -106.472513821164100
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3363 %
Double Excitation Contribution (+/-): 0.8257 % / 1.8380 %
||T1||/||T2|| : 6.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.789616 |
| 1 1 | 2 2 | 30 | | -0.325138 |
| 1 1 | 3 2 | 31 | | -0.393612 |
| 1 1 | 4 2 | 32 | | 0.240088 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.038296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.032642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2763 %
Double Excitation Contribution (+/-): 0.8472 % / 1.8764 %
||T1||/||T2|| : 5.9762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.250775 |
| 1 1 | 2 2 | 30 | | 0.809734 |
| 1 1 | 3 2 | 31 | | -0.340219 |
| 1 1 | 4 2 | 32 | | -0.239238 |
| 1 1 | 6 2 | 34 | | 0.261601 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.037649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0755 %
Double Excitation Contribution (+/-): 0.9096 % / 2.0149 %
||T1||/||T2|| : 5.7614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.527511 |
| 1 1 | 3 2 | 31 | | 0.766676 |
| 1 1 | 4 2 | 32 | | -0.216759 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.038127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034202
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.378771
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239483 6.516672
2 0.323570 8.804785
3 0.378763 10.306661
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.472521959974529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3363 %
Double Excitation Contribution (+/-): 0.8257 % / 1.8380 %
||T1||/||T2|| : 6.0450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.789620 |
| 1 1 | 2 2 | 30 | | -0.325133 |
| 1 1 | 3 2 | 31 | | -0.393611 |
| 1 1 | 4 2 | 32 | | 0.240086 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.038296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.197318
Printed all double excitations greater than 0.032642
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2763 %
Double Excitation Contribution (+/-): 0.8472 % / 1.8764 %
||T1||/||T2|| : 5.9762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.250770 |
| 1 1 | 2 2 | 30 | | 0.809737 |
| 1 1 | 3 2 | 31 | | -0.340214 |
| 1 1 | 4 2 | 32 | | -0.239240 |
| 1 1 | 6 2 | 34 | | 0.261602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.037649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0755 %
Double Excitation Contribution (+/-): 0.9096 % / 2.0149 %
||T1||/||T2|| : 5.7614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.527507 |
| 1 1 | 3 2 | 31 | | 0.766679 |
| 1 1 | 4 2 | 32 | | -0.216760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | 0.038127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.197054
Printed all double excitations greater than 0.034202
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= 0.323570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239449 6.515727
2 0.323554 8.804366
Converged root to diff. 0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.527730307417130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3832 %
Double Excitation Contribution (+/-): 0.8085 % / 1.8083 %
||T1||/||T2|| : 6.1004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.789758 |
| 1 1 | 2 2 | 30 | | -0.325428 |
| 1 1 | 3 2 | 31 | | -0.393592 |
| 1 1 | 4 2 | 32 | | 0.240174 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.037766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.197366
Printed all double excitations greater than 0.032353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3266 %
Double Excitation Contribution (+/-): 0.8295 % / 1.8439 %
||T1||/||T2|| : 6.0337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.251228 |
| 1 1 | 2 2 | 30 | | 0.809806 |
| 1 1 | 3 2 | 31 | | -0.340497 |
| 1 1 | 4 2 | 32 | | -0.239124 |
| 1 1 | 6 2 | 34 | | 0.261636 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | 0.037202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197308
Printed all double excitations greater than 0.032701
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239389 6.514112
Converged root to diff. 0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.611895561300486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4469 %
Double Excitation Contribution (+/-): 0.7852 % / 1.7679 %
||T1||/||T2|| : 6.1780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.789993 |
| 1 1 | 2 2 | 30 | | -0.325516 |
| 1 1 | 3 2 | 31 | | -0.393744 |
| 1 1 | 4 2 | 32 | | 0.240282 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.037050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.197430
Printed all double excitations greater than 0.031957
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.403153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3193746583 8.6906265327
2 0.3518536424 9.5744246488
3 0.4023233173 10.9477743636
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.531910139756462
@@ 2 2 -106.499431155620599
@@ 2 3 -106.448961480714900
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4254 %
Double Excitation Contribution : 7.5746 %
||T1||/||T2|| : 3.4931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.817733 |
| 2 1 | 2 2 | 17 | | -0.461346 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059917 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063866 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058241 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.062820 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.085726 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.057037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6915 %
Double Excitation Contribution : 7.3085 %
||T1||/||T2|| : 3.5613
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 | 31 | | 0.785742 |
| 1 2 | 2 1 | 32 | | -0.317492 |
| 1 2 | 3 1 | 33 | | -0.365006 |
| 1 2 | 4 1 | 34 | | 0.231422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.063409 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.073129 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.055170 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.065074 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.060733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192553
Printed all double excitations greater than 0.054069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4960 %
Double Excitation Contribution : 7.5040 %
||T1||/||T2|| : 3.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.478031 |
| 2 1 | 2 2 | 17 | | 0.795022 |
| 2 1 | 4 2 | 19 | | 0.243628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077240 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.060146 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.063494 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.060743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192350
Printed all double excitations greater than 0.054787
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= 0.402323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319373 8.690592
2 0.351852 9.574393
3 0.402322 10.947733
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.448963002188151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4254 %
Double Excitation Contribution : 7.5746 %
||T1||/||T2|| : 3.4931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.817734 |
| 2 1 | 2 2 | 17 | | -0.461344 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059917 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063866 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058241 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.062820 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.085726 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.057037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6915 %
Double Excitation Contribution : 7.3085 %
||T1||/||T2|| : 3.5613
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 | 31 | | 0.785742 |
| 1 2 | 2 1 | 32 | | -0.317492 |
| 1 2 | 3 1 | 33 | | -0.365006 |
| 1 2 | 4 1 | 34 | | 0.231422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.063409 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.073129 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.055170 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.065074 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.060733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192553
Printed all double excitations greater than 0.054069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4960 %
Double Excitation Contribution : 7.5040 %
||T1||/||T2|| : 3.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.478028 |
| 2 1 | 2 2 | 17 | | 0.795023 |
| 2 1 | 4 2 | 19 | | 0.243628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077240 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.060146 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.063494 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | 0.060743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192350
Printed all double excitations greater than 0.054787
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= 0.351852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319382 8.690839
2 0.351848 9.574260
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.499437206501383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5424 %
Double Excitation Contribution : 7.4576 %
||T1||/||T2|| : 3.5227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.818340 |
| 2 1 | 2 2 | 17 | | -0.461502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.059116 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.063304 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.057416 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.062251 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.084754 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.056814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.192398
Printed all double excitations greater than 0.054617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7874 %
Double Excitation Contribution : 7.2126 %
||T1||/||T2|| : 3.5867
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 | 31 | | 0.786177 |
| 1 2 | 2 1 | 32 | | -0.317627 |
| 1 2 | 3 1 | 33 | | -0.365162 |
| 1 2 | 4 1 | 34 | | 0.231528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.062821 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | 0.072716 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.055085 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | 0.064245 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | 0.060276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192652
Printed all double excitations greater than 0.053712
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319387 8.690964
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.531897734958633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6123 %
Double Excitation Contribution : 7.3877 %
||T1||/||T2|| : 3.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.818659 |
| 2 1 | 2 2 | 17 | | -0.461647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058636 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.062963 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056922 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.061906 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.084164 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.056672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054361
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.401170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3176031219 8.6424205766
2 0.3479319848 9.4677109168
3 0.4005769636 10.9002536629
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.533681676100656
@@ 2 2 -106.503352813232141
@@ 2 3 -106.450707834384218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3059 %
Double Excitation Contribution (+/-): 0.7678 % / 1.9263 %
||T1||/||T2|| : 6.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.827144 |
| 2 1 | 2 2 | 17 | | -0.486450 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.043314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6065 %
Double Excitation Contribution (+/-): 0.6431 % / 1.7505 %
||T1||/||T2|| : 6.3859
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 | 31 | | 0.788643 |
| 1 2 | 2 1 | 32 | | -0.341770 |
| 1 2 | 3 1 | 33 | | -0.371015 |
| 1 2 | 4 1 | 34 | | 0.262441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.034547 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | -0.032130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2351 %
Double Excitation Contribution (+/-): 0.8322 % / 1.9327 %
||T1||/||T2|| : 5.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.508992 |
| 2 1 | 2 2 | 17 | | 0.799947 |
| 2 1 | 4 2 | 19 | | 0.260105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.038967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.033256
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= 0.400577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317598 8.642269
2 0.347927 9.467584
3 0.400571 10.900102
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 -106.450713410770248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3059 %
Double Excitation Contribution (+/-): 0.7678 % / 1.9263 %
||T1||/||T2|| : 6.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.827149 |
| 2 1 | 2 2 | 17 | | -0.486443 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.043315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6065 %
Double Excitation Contribution (+/-): 0.6431 % / 1.7505 %
||T1||/||T2|| : 6.3859
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 | 31 | | 0.788643 |
| 1 2 | 2 1 | 32 | | -0.341770 |
| 1 2 | 3 1 | 33 | | -0.371015 |
| 1 2 | 4 1 | 34 | | 0.262441 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.034547 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | -0.032130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2351 %
Double Excitation Contribution (+/-): 0.8322 % / 1.9327 %
||T1||/||T2|| : 5.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.508983 |
| 2 1 | 2 2 | 17 | | 0.799953 |
| 2 1 | 4 2 | 19 | | 0.260107 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.038967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.033256
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= 0.347927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317597 8.642244
2 0.347888 9.466515
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.503396754185260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3526 %
Double Excitation Contribution (+/-): 0.7537 % / 1.8936 %
||T1||/||T2|| : 6.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.827433 |
| 2 1 | 2 2 | 17 | | -0.486463 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.042793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6435 %
Double Excitation Contribution (+/-): 0.6315 % / 1.7250 %
||T1||/||T2|| : 6.4371
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 | 31 | | 0.788811 |
| 1 2 | 2 1 | 32 | | -0.341825 |
| 1 2 | 3 1 | 33 | | -0.371072 |
| 1 2 | 4 1 | 34 | | 0.262544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | -0.034325 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | -0.031703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030702
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317596 8.642226
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.533688836971379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3777 %
Double Excitation Contribution (+/-): 0.7461 % / 1.8762 %
||T1||/||T2|| : 6.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.827550 |
| 2 1 | 2 2 | 17 | | -0.486515 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.042510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032387
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.403153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3193746583 8.6906265327
2 0.3518536424 9.5744246488
3 0.4023233173 10.9477743636
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.531910139756476
@@ 3 2 -106.499431155620599
@@ 3 3 -106.448961480714914
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4254 %
Double Excitation Contribution : 7.5746 %
||T1||/||T2|| : 3.4931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.817733 |
| 3 1 | 2 2 | 17 | | -0.461346 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058241 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.062820 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059917 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063866 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.085726 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.057037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6915 %
Double Excitation Contribution : 7.3085 %
||T1||/||T2|| : 3.5613
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 | 37 | | 0.785742 |
| 1 3 | 2 1 | 38 | | -0.317492 |
| 1 3 | 3 1 | 39 | | -0.365006 |
| 1 3 | 4 1 | 40 | | 0.231422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.060733 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.063409 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.073129 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.065074 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.055170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192553
Printed all double excitations greater than 0.054069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4960 %
Double Excitation Contribution : 7.5040 %
||T1||/||T2|| : 3.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.478031 |
| 3 1 | 2 2 | 17 | | 0.795022 |
| 3 1 | 4 2 | 19 | | 0.243628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077240 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.060743 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.060146 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.063494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192350
Printed all double excitations greater than 0.054787
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= 0.402323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319373 8.690592
2 0.351852 9.574393
3 0.402322 10.947733
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.448963002188151
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4254 %
Double Excitation Contribution : 7.5746 %
||T1||/||T2|| : 3.4931
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.817734 |
| 3 1 | 2 2 | 17 | | -0.461344 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.058241 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.062820 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059917 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063866 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.085726 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.057037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055044
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6915 %
Double Excitation Contribution : 7.3085 %
||T1||/||T2|| : 3.5613
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 | 37 | | 0.785742 |
| 1 3 | 2 1 | 38 | | -0.317492 |
| 1 3 | 3 1 | 39 | | -0.365006 |
| 1 3 | 4 1 | 40 | | 0.231422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.060733 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.063409 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.073129 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.065074 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.055170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192553
Printed all double excitations greater than 0.054069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4960 %
Double Excitation Contribution : 7.5040 %
||T1||/||T2|| : 3.5109
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.478028 |
| 3 1 | 2 2 | 17 | | 0.795023 |
| 3 1 | 4 2 | 19 | | 0.243628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | 0.077240 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | 0.060743 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.060146 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | 0.063494 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.192350
Printed all double excitations greater than 0.054787
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= 0.351852
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319382 8.690839
2 0.351848 9.574260
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.499437206501383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5424 %
Double Excitation Contribution : 7.4576 %
||T1||/||T2|| : 3.5227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.818340 |
| 3 1 | 2 2 | 17 | | -0.461502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.057416 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.062251 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.059116 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.063304 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.084754 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.056814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.192398
Printed all double excitations greater than 0.054617
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7874 %
Double Excitation Contribution : 7.2126 %
||T1||/||T2|| : 3.5867
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 | 37 | | 0.786177 |
| 1 3 | 2 1 | 38 | | -0.317627 |
| 1 3 | 3 1 | 39 | | -0.365162 |
| 1 3 | 4 1 | 40 | | 0.231528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | 0.060276 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.062821 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | 0.072716 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | 0.064245 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.055085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.192652
Printed all double excitations greater than 0.053712
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319387 8.690964
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.531897734958633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6123 %
Double Excitation Contribution : 7.3877 %
||T1||/||T2|| : 3.5406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.818659 |
| 3 1 | 2 2 | 17 | | -0.461647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056922 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | 0.061906 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.058636 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | 0.062963 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.084164 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.056672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054361
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.401170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3176031219 8.6424205766
2 0.3479319848 9.4677109168
3 0.4005769636 10.9002536629
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.533681676100656
@@ 3 2 -106.503352813232127
@@ 3 3 -106.450707834384232
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3059 %
Double Excitation Contribution (+/-): 0.7678 % / 1.9263 %
||T1||/||T2|| : 6.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.827144 |
| 3 1 | 2 2 | 17 | | -0.486450 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.043314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6065 %
Double Excitation Contribution (+/-): 0.6431 % / 1.7505 %
||T1||/||T2|| : 6.3859
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 | 37 | | 0.788643 |
| 1 3 | 2 1 | 38 | | -0.341770 |
| 1 3 | 3 1 | 39 | | -0.371015 |
| 1 3 | 4 1 | 40 | | 0.262441 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.034547 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | -0.032130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2351 %
Double Excitation Contribution (+/-): 0.8322 % / 1.9327 %
||T1||/||T2|| : 5.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.508992 |
| 3 1 | 2 2 | 17 | | 0.799947 |
| 3 1 | 4 2 | 19 | | 0.260105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.038967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.033256
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= 0.400577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317598 8.642269
2 0.347927 9.467584
3 0.400571 10.900102
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 -106.450713410770248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3059 %
Double Excitation Contribution (+/-): 0.7678 % / 1.9263 %
||T1||/||T2|| : 6.0098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.827149 |
| 3 1 | 2 2 | 17 | | -0.486443 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.043315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.197287
Printed all double excitations greater than 0.032828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6065 %
Double Excitation Contribution (+/-): 0.6431 % / 1.7505 %
||T1||/||T2|| : 6.3859
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 | 37 | | 0.788643 |
| 1 3 | 2 1 | 38 | | -0.341770 |
| 1 3 | 3 1 | 39 | | -0.371015 |
| 1 3 | 4 1 | 40 | | 0.262441 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.034547 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | -0.032130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197592
Printed all double excitations greater than 0.030942
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2351 %
Double Excitation Contribution (+/-): 0.8322 % / 1.9327 %
||T1||/||T2|| : 5.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.508983 |
| 3 1 | 2 2 | 17 | | 0.799953 |
| 3 1 | 4 2 | 19 | | 0.260107 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.038967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.033256
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= 0.347927
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317597 8.642244
2 0.347888 9.466515
Converged root to diff. 0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.503396754185260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3526 %
Double Excitation Contribution (+/-): 0.7537 % / 1.8936 %
||T1||/||T2|| : 6.0641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.827433 |
| 3 1 | 2 2 | 17 | | -0.486463 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.042793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032541
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6435 %
Double Excitation Contribution (+/-): 0.6315 % / 1.7250 %
||T1||/||T2|| : 6.4371
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 | 37 | | 0.788811 |
| 1 3 | 2 1 | 38 | | -0.341825 |
| 1 3 | 3 1 | 39 | | -0.371072 |
| 1 3 | 4 1 | 40 | | 0.262544 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | -0.034325 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | -0.031703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197629
Printed all double excitations greater than 0.030702
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.317597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.317596 8.642226
Converged root to diff. 0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.533688836971393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3777 %
Double Excitation Contribution (+/-): 0.7461 % / 1.8762 %
||T1||/||T2|| : 6.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.827550 |
| 3 1 | 2 2 | 17 | | -0.486515 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.042510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.197360
Printed all double excitations greater than 0.032387
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.459779
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4253765778 11.5750854936
2 0.4269777237 11.6186548891
3 0.4588874707 12.4869632736
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.425908220169973
@@ 4 2 -106.424307074297715
@@ 4 3 -106.392397327338088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9411 %
Double Excitation Contribution : 7.0589 %
||T1||/||T2|| : 3.6286
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 | 28 | | 0.581258 |
| 2 3 | 2 1 | 29 | | -0.325595 |
| 3 2 | 1 1 | 13 | | 0.581258 |
| 3 2 | 2 1 | 14 | | -0.325595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013074 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013074 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014987 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014858 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014858 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014987 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.027554 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.026833 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023522 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.038139 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027227 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.021990 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019951 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028555 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011384 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.021779 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013693 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.018127 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.051276 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.012910 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011881 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029636 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014300 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019483 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012944 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.040285 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034571 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043110 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020380 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.030390 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021767 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014460 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012998 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.010628 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.024359 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.015698 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013964 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023186 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017392 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025139 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017891 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010671 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011153 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012061 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015329 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015467 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011443 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011153 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012061 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015329 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015467 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011443 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.023268 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.044610 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.039045 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050422 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013689 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024940 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027554 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026833 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018127 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051276 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012910 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011881 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029636 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014300 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019483 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044610 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.039045 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050422 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023522 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038139 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027227 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014460 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012998 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010628 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024359 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015698 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013689 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024940 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.019951 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028555 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011384 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021779 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013693 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012944 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021990 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040285 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034571 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043110 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020380 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030390 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021767 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023268 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013964 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023186 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017392 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025139 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017891 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192812
Printed all double excitations greater than 0.010627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1044 %
Double Excitation Contribution : 6.8956 %
||T1||/||T2|| : 3.6745
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 | 28 | | 0.584195 |
| 2 3 | 2 1 | 29 | | -0.322310 |
| 3 2 | 1 1 | 13 | | -0.584195 |
| 3 2 | 2 1 | 14 | | 0.322310 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013149 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013149 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015089 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015089 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015089 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015089 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.027720 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.026979 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023564 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.038170 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.027284 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.021967 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018822 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027486 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011054 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021250 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.013384 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.018259 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.051543 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.013000 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.011915 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.029771 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014366 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.019579 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.012998 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.040346 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034691 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043306 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020486 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.030591 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.021920 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.014386 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.012879 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.010598 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.024049 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015506 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013550 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.022557 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017088 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.024737 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017858 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010681 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011148 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012109 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015368 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015536 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011479 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011148 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012109 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015368 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015536 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011479 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.021967 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.043930 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038889 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050306 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.022557 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027720 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026979 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018259 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051543 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.013000 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011915 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029771 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014366 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019579 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.043930 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038889 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050306 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023564 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038170 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027284 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014386 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012879 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010598 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024049 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015506 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022557 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.018822 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027486 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011054 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021250 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013384 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012998 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021967 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040346 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034691 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043306 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020486 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030591 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021920 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.021967 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013550 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.022557 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017088 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.024737 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017858 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192981
Printed all double excitations greater than 0.010504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4355 %
Double Excitation Contribution : 7.5645 %
||T1||/||T2|| : 3.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.954775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.095953 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.065957 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.066134 |
| 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.057218 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.073492 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.066134 |
| 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.057218 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.073492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.192287
Printed all double excitations greater than 0.055007
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.458887
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425375 11.575046
2 0.426977 11.618630
3 0.458886 12.486911
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.392399253904458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9411 %
Double Excitation Contribution : 7.0589 %
||T1||/||T2|| : 3.6286
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 | 28 | | 0.581258 |
| 2 3 | 2 1 | 29 | | -0.325595 |
| 3 2 | 1 1 | 13 | | 0.581258 |
| 3 2 | 2 1 | 14 | | -0.325595 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013074 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013074 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014987 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014858 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014858 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014987 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.027554 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.026833 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023522 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.038139 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027227 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.021990 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019951 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028555 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011384 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.021779 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013693 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.018127 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.051276 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.012910 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011881 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029636 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014300 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019483 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012944 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.040285 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034571 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.043110 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020380 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.030390 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021767 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014460 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012998 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.010628 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.024359 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.015698 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013964 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023186 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017392 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025139 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017891 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010671 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011153 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012061 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015329 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015467 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011443 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011153 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012061 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015329 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015467 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011443 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.023268 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.044610 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.039045 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050422 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013689 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024940 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027554 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026833 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018127 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051276 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012910 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011881 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029636 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014300 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019483 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044610 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.039045 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050422 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023522 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038139 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027227 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014460 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012998 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010628 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024359 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015698 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013689 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024940 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.019951 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028555 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011384 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021779 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013693 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012944 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021990 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040285 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034571 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043110 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020380 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030390 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021767 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023268 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013964 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023186 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017392 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025139 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017891 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.192812
Printed all double excitations greater than 0.010627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1064 %
Double Excitation Contribution : 6.8936 %
||T1||/||T2|| : 3.6751
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 | 28 | | 0.584216 |
| 2 3 | 2 1 | 29 | | -0.322285 |
| 3 2 | 1 1 | 13 | | -0.584216 |
| 3 2 | 2 1 | 14 | | 0.322285 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013149 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013149 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015090 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015090 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015090 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015090 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.027710 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.026971 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023561 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.038172 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.027286 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.021962 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018817 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027478 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011052 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021245 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.013381 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.018251 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.051533 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.012995 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.011914 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.029766 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014365 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.019580 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.013000 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.040339 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034685 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043300 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020484 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.030590 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.021920 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.014382 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.012876 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.010595 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.024043 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015502 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013546 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.022550 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.017085 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.024730 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017854 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010679 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011146 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012107 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015365 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015534 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011478 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011146 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012107 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015365 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015534 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011478 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.021962 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.043928 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038881 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050295 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.022550 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027710 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026971 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018251 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051533 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012995 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011914 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029766 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014365 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019580 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.043928 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038881 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050295 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023561 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038172 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027286 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014382 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012876 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010595 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024043 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015502 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022550 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.018817 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027478 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011052 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021245 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013381 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.013000 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021962 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040339 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034685 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043300 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020484 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030590 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021920 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.021962 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013546 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.022550 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017085 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.024730 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017854 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.192983
Printed all double excitations greater than 0.010502
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4355 %
Double Excitation Contribution : 7.5645 %
||T1||/||T2|| : 3.4957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.954775 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | 0.095953 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.065957 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.066134 |
| 4 1 1 1 | 2 15 1 1 | 2 15 | 4686 | 0.057218 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | 0.073492 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.066134 |
| 2 1 3 1 | 2 14 1 1 | 29 14 | 4671 | 0.057218 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | 0.073492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.192287
Printed all double excitations greater than 0.055007
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= 0.426977
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425374 11.575018
2 0.426972 11.618488
Converged root to diff. 0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.424313221571708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0038 %
Double Excitation Contribution : 6.9962 %
||T1||/||T2|| : 3.6460
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 | 28 | | 0.581529 |
| 2 3 | 2 1 | 29 | | -0.325577 |
| 3 2 | 1 1 | 13 | | 0.581529 |
| 3 2 | 2 1 | 14 | | -0.325577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013071 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013071 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014985 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014856 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014856 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014985 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.027139 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.026476 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023487 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.038105 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027230 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.021806 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019863 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028457 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011366 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.021752 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013688 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.017879 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.050850 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.012780 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011851 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029550 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014287 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019452 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012960 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.039980 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034358 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.042897 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020339 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.030351 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021768 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014280 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012842 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.024170 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.015653 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013894 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023056 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017299 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025038 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017861 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010667 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011126 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012031 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015312 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015463 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011453 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011126 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012031 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015312 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015463 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011453 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.023104 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.044334 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.038848 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050228 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013626 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024819 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027139 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026476 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.017879 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.050850 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012780 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011851 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029550 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014287 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019452 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044334 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038848 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050228 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023487 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038105 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027230 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014280 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012842 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024170 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015653 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013626 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024819 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.019863 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028457 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011366 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021752 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013688 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012960 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021806 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.039980 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034358 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.042897 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020339 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030351 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021768 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023104 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013894 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023056 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017299 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025038 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017861 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192877
Printed all double excitations greater than 0.010580
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1676 %
Double Excitation Contribution : 6.8324 %
||T1||/||T2|| : 3.6927
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 | 28 | | 0.584467 |
| 2 3 | 2 1 | 29 | | -0.322284 |
| 3 2 | 1 1 | 13 | | -0.584467 |
| 3 2 | 2 1 | 14 | | 0.322284 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.013147 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013147 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.015088 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.015088 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.015088 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.015088 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.027302 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.026621 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.023527 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.038138 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.027289 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.021779 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.018730 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.027384 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.011035 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.021219 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.013378 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.018007 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.051116 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.012868 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | -0.011885 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.029685 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | -0.014353 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.019550 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.013015 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.040037 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.034475 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.043092 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.020445 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.030553 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.021922 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.014210 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.012726 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.010493 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.023865 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015461 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.013477 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.022420 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.016993 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.024632 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.017827 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | 0.010676 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011119 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012079 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015350 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015532 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011490 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.011119 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.012079 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.015350 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.015532 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011490 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.021779 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.043646 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.038688 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.050107 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.022420 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027302 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026621 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.018007 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.051116 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012868 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011885 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029685 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014353 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019550 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.043646 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038688 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050107 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023527 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038138 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027289 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014210 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012726 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.010493 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.023865 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015461 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.022420 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.018730 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.027384 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011035 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021219 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013378 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.013015 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021779 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.040037 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034475 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.043092 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020445 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030553 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021922 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.021779 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013477 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.022420 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.016993 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.024632 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017827 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.193047
Printed all double excitations greater than 0.010456
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425371 11.574944
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.425913405640401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0038 %
Double Excitation Contribution : 6.9962 %
||T1||/||T2|| : 3.6460
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 | 28 | | 0.581529 |
| 2 3 | 2 1 | 29 | | -0.325577 |
| 3 2 | 1 1 | 13 | | 0.581529 |
| 3 2 | 2 1 | 14 | | -0.325577 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.013071 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.013071 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014985 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014856 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014856 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014985 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.027139 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.026476 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.023487 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.038105 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.027230 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.021806 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.019863 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.028457 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.011366 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.021752 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.013688 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.017879 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.050850 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.012780 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | 5164 | 0.011851 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.029550 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.014287 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019452 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.012960 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.039980 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.034358 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.042897 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.020339 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.030351 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.021768 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014280 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012842 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.024170 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.015653 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.013894 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.023056 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.017299 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.025038 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.017861 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.010667 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.011126 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.012031 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.015312 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.015463 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011453 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.011126 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.012031 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.015312 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.015463 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.011453 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.023104 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.044334 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.038848 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.050228 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.013626 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.024819 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.027139 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.026476 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.017879 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.050850 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.012780 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | 6454 | 0.011851 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.029550 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.014287 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019452 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.044334 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.038848 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.050228 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.023487 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.038105 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.027230 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014280 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.012842 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.024170 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015653 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.013626 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.024819 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.019863 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.028457 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.011366 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.021752 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.013688 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.012960 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.021806 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.039980 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.034358 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.042897 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.020339 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.030351 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.021768 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.023104 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.013894 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.023056 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.017299 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.025038 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.017861 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.010667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192877
Printed all double excitations greater than 0.010580
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.460046
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4222755185 11.4907013776
2 0.4265920737 11.6081608195
3 0.4592587635 12.4970666655
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.429009279464950
@@ 4 2 -106.424692724270827
@@ 4 3 -106.392026034505847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5825 %
Double Excitation Contribution (+/-): 0.6893 % / 1.7282 %
||T1||/||T2|| : 6.3533
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 | 28 | | 0.580836 |
| 2 3 | 2 1 | 29 | | -0.348549 |
| 3 2 | 1 1 | 13 | | 0.580836 |
| 3 2 | 2 1 | 14 | | -0.348549 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006520 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006520 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007387 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007489 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007489 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007387 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.013153 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.013786 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012674 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013401 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011708 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019035 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013606 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009552 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010169 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014766 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011613 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007387 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008563 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.009079 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023495 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025549 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.006460 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013320 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014788 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007117 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008038 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009722 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006473 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012792 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019176 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014110 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016865 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017726 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021177 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008942 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010103 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012666 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015096 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009199 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010843 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.007236 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007806 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006471 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006972 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011760 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012987 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007569 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008388 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010231 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008416 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009023 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012635 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008055 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009383 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006634 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007630 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007712 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006634 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007630 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007712 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010841 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021738 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019263 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024982 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012016 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013153 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013786 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012674 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013401 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008563 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009079 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023495 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025549 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006460 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013320 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014788 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007117 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008038 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009722 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021738 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019263 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024982 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011708 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019035 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013606 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.007236 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007806 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006471 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006972 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011760 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012987 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007569 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008388 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012016 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010169 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014766 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011613 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007387 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006473 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009552 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019176 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016865 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021177 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010103 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015096 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010843 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010841 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012792 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010231 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008416 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012635 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009383 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014110 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017726 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009023 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008942 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012666 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008055 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197568
Printed all double excitations greater than 0.006219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4755 %
Double Excitation Contribution (+/-): 0.7219 % / 1.8026 %
||T1||/||T2|| : 6.2139
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 | 28 | | 0.596188 |
| 2 3 | 2 1 | 29 | | -0.331682 |
| 3 2 | 1 1 | 13 | | -0.596188 |
| 3 2 | 2 1 | 14 | | 0.331682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006720 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006720 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007616 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007616 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007616 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007616 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.013548 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.014184 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.013061 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.013801 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012081 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019611 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014004 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009912 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010158 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014511 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011222 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007076 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.008802 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.009329 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.024193 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.026310 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.006636 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013682 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015197 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007329 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008269 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009992 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006636 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013632 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019829 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014874 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017418 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018642 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021778 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009447 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010392 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013270 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015449 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009602 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011098 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006932 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007435 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.006638 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011180 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012379 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007194 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007992 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009962 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008072 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009162 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012164 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008156 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008860 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006837 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007853 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007927 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006837 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007853 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007927 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011882 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022836 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020023 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025874 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006863 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012561 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013548 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.014184 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.013061 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013801 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008802 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009329 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.024193 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.026310 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006636 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013682 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015197 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007329 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008269 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009992 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022836 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020023 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025874 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012081 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019611 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014004 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.006932 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007435 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006638 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011180 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012379 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007194 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007992 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006863 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012561 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010158 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014511 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011222 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007076 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006636 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009912 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019829 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017418 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021778 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010392 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015449 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011098 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011882 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013632 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009962 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008072 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012164 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008860 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014874 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018642 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009162 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009447 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013270 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008156 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.006355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1528 %
Double Excitation Contribution (+/-): 0.8625 % / 1.9847 %
||T1||/||T2|| : 5.8415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.978857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.049027 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | -0.034282 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.037812 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | -0.034282 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.037812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033747
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.459259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422269 11.490534
2 0.426586 11.607991
3 0.459251 12.496860
Converged root to diff. 0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.392033624139984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5825 %
Double Excitation Contribution (+/-): 0.6893 % / 1.7282 %
||T1||/||T2|| : 6.3533
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 | 28 | | 0.580836 |
| 2 3 | 2 1 | 29 | | -0.348549 |
| 3 2 | 1 1 | 13 | | 0.580836 |
| 3 2 | 2 1 | 14 | | -0.348549 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006520 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006520 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007387 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007489 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007489 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007387 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.013153 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.013786 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012674 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013401 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011708 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019035 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013606 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009552 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010169 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014766 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011613 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007387 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008563 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.009079 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023495 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025549 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.006460 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013320 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014788 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007117 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008038 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009722 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006473 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012792 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019176 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014110 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016865 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017726 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021177 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008942 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010103 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012666 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015096 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009199 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010843 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.007236 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007806 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006471 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006972 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011760 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012987 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007569 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008388 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010231 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008416 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.009023 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012635 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008055 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009383 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006634 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007630 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007712 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006634 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007630 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007712 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010841 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021738 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019263 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024982 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012016 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013153 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013786 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012674 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013401 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008563 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009079 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023495 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025549 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006460 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013320 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014788 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007117 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008038 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009722 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021738 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019263 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024982 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011708 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019035 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013606 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.007236 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007806 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006471 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006972 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011760 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012987 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007569 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008388 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012016 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010169 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014766 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011613 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007387 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006473 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009552 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019176 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016865 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021177 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010103 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015096 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010843 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010841 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012792 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010231 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008416 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012635 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009383 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014110 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017726 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009023 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008942 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012666 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008055 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197568
Printed all double excitations greater than 0.006219
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4755 %
Double Excitation Contribution (+/-): 0.7219 % / 1.8026 %
||T1||/||T2|| : 6.2139
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 | 28 | | 0.596188 |
| 2 3 | 2 1 | 29 | | -0.331682 |
| 3 2 | 1 1 | 13 | | -0.596188 |
| 3 2 | 2 1 | 14 | | 0.331682 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006720 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006720 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007616 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007616 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007616 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007616 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.013548 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.014184 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.013061 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.013801 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012081 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019611 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014004 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009912 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010158 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014511 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011222 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007076 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.008802 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.009329 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.024193 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.026310 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.006636 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013682 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015197 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007329 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008269 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009992 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006636 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013632 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019829 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014874 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017418 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018642 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021778 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009447 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010392 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013270 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015449 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009602 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011098 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006932 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007435 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.006638 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011180 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012379 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007194 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007992 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009962 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008072 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009162 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012164 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008156 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008860 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006837 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007853 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007927 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006837 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007853 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007927 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011882 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022836 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020023 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025874 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006863 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012561 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013548 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.014184 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.013061 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013801 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008802 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009329 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.024193 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.026310 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006636 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013682 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015197 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007329 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008269 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009992 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022836 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.020023 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025874 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012081 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019611 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014004 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.006932 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007435 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006638 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011180 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012379 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007194 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007992 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006863 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012561 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010158 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014511 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011222 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007076 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006636 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009912 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019829 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017418 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021778 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010392 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015449 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011098 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011882 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013632 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009962 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008072 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012164 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008860 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014874 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018642 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009162 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009447 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013270 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008156 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197459
Printed all double excitations greater than 0.006355
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1528 %
Double Excitation Contribution (+/-): 0.8625 % / 1.9847 %
||T1||/||T2|| : 5.8415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.978857 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | -0.049027 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | (-) 4685 | -0.034282 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | -0.037812 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | (-) 4670 | -0.034282 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | -0.037812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.197132
Printed all double excitations greater than 0.033747
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= 0.426586
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422258 11.490224
2 0.426584 11.607949
Converged root to diff. 0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.424700512617804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6089 %
Double Excitation Contribution (+/-): 0.6797 % / 1.7114 %
||T1||/||T2|| : 6.3891
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 | 28 | | 0.580949 |
| 2 3 | 2 1 | 29 | | -0.348551 |
| 3 2 | 1 1 | 13 | | 0.580949 |
| 3 2 | 2 1 | 14 | | -0.348551 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006517 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006517 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007383 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007487 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007487 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007383 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.012913 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.013571 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012472 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013217 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011687 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019015 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013605 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009445 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010118 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014713 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011600 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007386 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008422 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.008948 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023262 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025326 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.006391 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013272 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014742 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007109 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008021 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009705 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006480 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012672 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019014 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.013999 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016750 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017621 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021065 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008918 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010079 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012648 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015074 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009200 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010842 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.007128 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007712 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006380 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006891 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011661 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012889 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007546 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008364 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010155 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008366 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008979 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012582 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008041 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009369 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006622 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007620 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007709 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006622 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007620 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007709 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010742 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021584 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019156 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024880 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011942 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.012913 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013571 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012472 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013217 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008422 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.008948 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023262 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025326 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006391 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013272 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014742 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007109 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008021 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009705 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021584 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019156 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024880 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011687 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019015 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013605 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.007128 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007712 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006380 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006891 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011661 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012889 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007546 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008364 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011942 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010118 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014713 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011600 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007386 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006480 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009445 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019014 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016750 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021065 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010079 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015074 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010842 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010742 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012672 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010155 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008366 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012582 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009369 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013999 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017621 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008979 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008918 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012648 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008041 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197594
Printed all double excitations greater than 0.006185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5031 %
Double Excitation Contribution (+/-): 0.7117 % / 1.7851 %
||T1||/||T2|| : 6.2490
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 | 28 | | 0.596332 |
| 2 3 | 2 1 | 29 | | -0.331624 |
| 3 2 | 1 1 | 13 | | -0.596332 |
| 3 2 | 2 1 | 14 | | 0.331624 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006717 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006717 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007613 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007613 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007613 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007613 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.013302 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.013963 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.012852 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.013611 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012059 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019591 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014003 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009804 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.010108 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014457 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011205 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.007072 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.008659 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.009194 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.023953 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.026081 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.006565 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013631 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015148 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.007320 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008251 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009974 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006644 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013507 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019663 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014762 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.017302 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.018529 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021663 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009421 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010368 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013247 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015426 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009600 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011097 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006825 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007341 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.006557 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.011078 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.012281 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007169 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007967 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009888 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.008023 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.009115 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012110 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008140 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008843 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006824 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007842 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007923 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006824 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007842 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007923 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011796 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022685 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.019913 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.025766 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.006827 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012493 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.013302 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013963 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012852 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013611 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008659 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.009194 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023953 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.026081 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006565 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013631 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.015148 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007320 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008251 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009974 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022685 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019913 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.025766 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012059 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019591 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.014003 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.006825 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007341 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006557 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011078 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012281 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007169 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007967 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.006827 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012493 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010108 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014457 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011205 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007072 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006644 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009804 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019663 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.017302 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021663 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010368 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015426 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011097 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011796 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013507 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009888 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008023 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012110 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008843 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014762 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.018529 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.009115 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009421 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013247 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008140 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.197487
Printed all double excitations greater than 0.006321
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.422258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.422264 11.490384
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.429020947774262
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.4904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6122 %
Double Excitation Contribution (+/-): 0.6786 % / 1.7092 %
||T1||/||T2|| : 6.3936
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 | 28 | | 0.580960 |
| 2 3 | 2 1 | 29 | | -0.348555 |
| 3 2 | 1 1 | 13 | | 0.580960 |
| 3 2 | 2 1 | 14 | | -0.348555 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.006517 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006517 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007383 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007486 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007486 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007383 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.012893 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.013550 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.012454 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.013199 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011683 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019011 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.013603 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009433 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.010113 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014706 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011598 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.007385 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.008409 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.008936 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.023237 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.025299 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.006385 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013265 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014735 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.007108 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008019 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009702 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.006479 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012657 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018993 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.013984 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016734 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017607 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021051 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008913 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010075 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012644 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015071 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009198 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010840 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.007118 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007702 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.006373 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006884 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011651 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.012880 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007542 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008361 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.010147 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.008361 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008972 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.012574 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008038 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009366 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006618 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007616 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007707 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006618 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007616 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007707 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010728 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021564 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.019140 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024865 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011933 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.012893 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013550 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.012454 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.013199 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.008409 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.008936 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | 0.023237 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.025299 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.006385 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.013265 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014735 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.007108 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008019 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009702 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021564 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.019140 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.024865 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011683 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019011 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.013603 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.007118 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007702 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.006373 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.006884 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.011651 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.012880 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007542 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008361 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011933 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.010113 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | 0.014706 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011598 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.007385 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.006479 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009433 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018993 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016734 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.021051 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010075 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015071 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010840 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010728 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012657 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.010147 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.008361 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | 0.012574 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009366 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013984 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.017607 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | 0.008972 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008913 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012644 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008038 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197598
Printed all double excitations greater than 0.006181
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.5797459477
Total MP2 energy: -106.8446773599
Total CC2 energy: -106.8479851061
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2135927 | 5.81215 | 46878.188 | 92.91 |
| ^1A1 | 2 | 0.2935624 | 7.98824 | 64429.501 | 92.93 |
| ^1A1 | 3 | 0.3414176 | 9.29045 | 74932.510 | 92.58 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2116332 | 5.75883 | 46448.119 | 97.58 |
| ^3A1 | 2 | 0.2907249 | 7.91103 | 63806.730 | 97.35 |
| ^3A1 | 3 | 0.3405788 | 9.26762 | 74748.407 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2864742 | 7.79536 | 62873.826 | 92.87 |
| ^1B1 | 2 | 0.3276620 | 8.91614 | 71913.489 | 93.40 |
| ^1B1 | 3 | 0.3677962 | 10.00824 | 80721.937 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2854080 | 7.76635 | 62639.818 | 97.33 |
| ^3B1 | 2 | 0.3253123 | 8.85220 | 71397.790 | 97.77 |
| ^3B1 | 3 | 0.3664161 | 9.97069 | 80419.038 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2864742 | 7.79536 | 62873.826 | 92.87 |
| ^1B2 | 2 | 0.3276620 | 8.91614 | 71913.489 | 93.40 |
| ^1B2 | 3 | 0.3677962 | 10.00824 | 80721.937 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2854080 | 7.76635 | 62639.818 | 97.33 |
| ^3B2 | 2 | 0.3253123 | 8.85220 | 71397.790 | 97.77 |
| ^3B2 | 3 | 0.3664161 | 9.97069 | 80419.038 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3982440 | 10.83677 | 87404.459 | 93.33 |
| ^1A2 | 2 | 0.3995462 | 10.87220 | 87690.253 | 93.48 |
| ^1A2 | 3 | 0.4267960 | 11.61371 | 93670.894 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3962025 | 10.78122 | 86956.387 | 97.60 |
| ^3A2 | 2 | 0.3993033 | 10.86560 | 87636.953 | 97.49 |
| ^3A2 | 3 | 0.4272824 | 11.62694 | 93777.637 | 97.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6343923654
2 ^1A1 -106.5544226945
3 ^1A1 -106.5065674682
1 ^3A1 -106.6363519022
2 ^3A1 -106.5572602508
3 ^3A1 -106.5074063027
1 ^1B1 -106.5615108729
2 ^1B1 -106.5203231373
3 ^1B1 -106.4801888973
1 ^3B1 -106.5625770910
2 ^3B1 -106.5226728365
3 ^3B1 -106.4815690061
1 ^1B2 -106.5615108729
2 ^1B2 -106.5203231373
3 ^1B2 -106.4801888973
1 ^3B2 -106.5625770910
2 ^3B2 -106.5226728365
3 ^3B2 -106.4815690061
1 ^1A2 -106.4497410867
2 ^1A2 -106.4484389133
3 ^1A2 -106.4211891043
1 ^3A2 -106.4517826496
2 ^3A2 -106.4486817638
3 ^3A2 -106.4207027486
Total SCF energy: -106.5797459477
Total RSTAR energy: -106.8479851061
Total CCSD energy: -106.8437271864
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2459249 | 6.69196 | 53974.277 | 95.53 |
| ^1A1 | 2 | 0.3290258 | 8.95325 | 72212.818 | 95.64 |
| ^1A1 | 3 | 0.3814144 | 10.37881 | 83710.786 | 95.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2390888 | 6.50594 | 52473.916 | 98.53 |
| ^3A1 | 2 | 0.3234687 | 8.80203 | 70993.163 | 98.51 |
| ^3A1 | 3 | 0.3795692 | 10.32860 | 83305.814 | 98.44 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3198998 | 8.70492 | 70209.888 | 95.66 |
| ^1B1 | 2 | 0.3522932 | 9.58639 | 77319.424 | 95.52 |
| ^1B1 | 3 | 0.4031525 | 10.97034 | 88481.753 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3177729 | 8.64704 | 69743.099 | 98.52 |
| ^3B1 | 2 | 0.3471217 | 9.44566 | 76184.414 | 98.61 |
| ^3B1 | 3 | 0.4011696 | 10.91638 | 88046.546 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3198998 | 8.70492 | 70209.888 | 95.66 |
| ^1B2 | 2 | 0.3522932 | 9.58639 | 77319.424 | 95.52 |
| ^1B2 | 3 | 0.4031525 | 10.97034 | 88481.753 | 95.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3177729 | 8.64704 | 69743.099 | 98.52 |
| ^3B2 | 2 | 0.3471217 | 9.44566 | 76184.414 | 98.61 |
| ^3B2 | 3 | 0.4011696 | 10.91638 | 88046.546 | 98.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4253122 | 11.57333 | 93345.237 | 95.67 |
| ^1A2 | 2 | 0.4268578 | 11.61539 | 93684.462 | 95.84 |
| ^1A2 | 3 | 0.4597790 | 12.51122 | 100909.824 | 95.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4216303 | 11.47314 | 92537.160 | 98.63 |
| ^3A2 | 2 | 0.4263750 | 11.60225 | 93578.495 | 98.57 |
| ^3A2 | 3 | 0.4600462 | 12.51849 | 100968.471 | 98.44 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5978022843
2 ^1A1 -106.5147013729
3 ^1A1 -106.4623127764
1 ^3A1 -106.6046384309
2 ^3A1 -106.5202585318
3 ^3A1 -106.4641579644
1 ^1B1 -106.5238273975
2 ^1B1 -106.4914339676
3 ^1B1 -106.4405746528
1 ^3B1 -106.5259542451
2 ^3B1 -106.4966054514
3 ^3B1 -106.4425576009
1 ^1B2 -106.5238273975
2 ^1B2 -106.4914339676
3 ^1B2 -106.4405746528
1 ^3B2 -106.5259542451
2 ^3B2 -106.4966054514
3 ^3B2 -106.4425576009
1 ^1A2 -106.4184149886
2 ^1A2 -106.4168693660
3 ^1A2 -106.3839481917
1 ^3A2 -106.4220968602
2 ^3A2 -106.4173521880
3 ^3A2 -106.3836809797
Total SCF energy: -106.5797459477
Total RSTAR energy: -106.8437271864
Total CC3 energy: -106.8512847980
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2442441 | 6.64622 | 53605.388 | 92.28 |
| ^1A1 | 2 | 0.3280036 | 8.92543 | 71988.466 | 92.53 |
| ^1A1 | 3 | 0.3801964 | 10.34567 | 83443.464 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2393892 | 6.51411 | 52539.864 | 97.45 |
| ^3A1 | 2 | 0.3235545 | 8.80437 | 71012.002 | 97.33 |
| ^3A1 | 3 | 0.3787628 | 10.30666 | 83128.833 | 97.08 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3193871 | 8.69096 | 70097.357 | 92.61 |
| ^1B1 | 2 | 0.3518476 | 9.57426 | 77221.620 | 92.79 |
| ^1B1 | 3 | 0.4023218 | 10.94773 | 88299.427 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3175960 | 8.64223 | 69704.256 | 97.38 |
| ^3B1 | 2 | 0.3478880 | 9.46652 | 76352.599 | 97.64 |
| ^3B1 | 3 | 0.4005714 | 10.90010 | 87915.257 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3193871 | 8.69096 | 70097.357 | 92.61 |
| ^1B2 | 2 | 0.3518476 | 9.57426 | 77221.620 | 92.79 |
| ^1B2 | 3 | 0.4023218 | 10.94773 | 88299.427 | 92.50 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3175960 | 8.64223 | 69704.256 | 97.38 |
| ^3B2 | 2 | 0.3478880 | 9.46652 | 76352.599 | 97.64 |
| ^3B2 | 3 | 0.4005714 | 10.90010 | 87915.257 | 97.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4253714 | 11.57494 | 93358.229 | 93.00 |
| ^1A2 | 2 | 0.4269716 | 11.61849 | 93709.428 | 93.17 |
| ^1A2 | 3 | 0.4588855 | 12.48691 | 100713.735 | 92.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4222639 | 11.49038 | 92676.202 | 97.61 |
| ^3A2 | 2 | 0.4265843 | 11.60795 | 93624.428 | 97.50 |
| ^3A2 | 3 | 0.4592512 | 12.49686 | 100793.981 | 97.15 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.6070406745
2 ^1A1 -106.5232812092
3 ^1A1 -106.4710883987
1 ^3A1 -106.6118955613
2 ^3A1 -106.5277303074
3 ^3A1 -106.4725219600
1 ^1B1 -106.5318977350
2 ^1B1 -106.4994372065
3 ^1B1 -106.4489630022
1 ^3B1 -106.5336888370
2 ^3B1 -106.5033967542
3 ^3B1 -106.4507134108
1 ^1B2 -106.5318977350
2 ^1B2 -106.4994372065
3 ^1B2 -106.4489630022
1 ^3B2 -106.5336888370
2 ^3B2 -106.5033967542
3 ^3B2 -106.4507134108
1 ^1A2 -106.4259134056
2 ^1A2 -106.4243132216
3 ^1A2 -106.3923992539
1 ^3A2 -106.4290209478
2 ^3A2 -106.4247005126
3 ^3A2 -106.3920336241
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5747.482 703.279
Date and time (Linux) : Wed Oct 9 17:22:49 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 35 minutes 49 seconds
Total wall time used in DALTON: 11 minutes 44 seconds
Date and time (Linux) : Wed Oct 9 17:22:49 2019
Host name : nazare062.cluster
Reference in New Issue Copy Permalink