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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:42:02 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/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 0.84382991 Isotope 1
5 : 0.00000000 0.00000000 -1.45617009 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4561700914
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.325287 0.000000 1.000000 0.000000
IC 10.325287 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48945.76 MHz ( 1.632655 cm-1)
@ Nuclear repulsion energy : 19.565217391304 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B 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 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B 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 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B 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 B dxy 15
66 B dxy 21
67 B 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 0.31361872 0.79713923 2.65897025
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 0.69 seconds
Total CPU time used in HERMIT: 0.74 seconds
Total wall time used in HERMIT: 0.18 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
-26.385064 -7.707069 -1.740876 -0.798485 -0.388773
-0.164834
Huckel EWMO eigenvalues for symmetry : 2
-0.773900 -0.266000
Huckel EWMO eigenvalues for symmetry : 3
-0.773900 -0.266000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:42:02 2019
Host name : nazare087.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 14
@ 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 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 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 0.23 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -123.955328677 1.89D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996803
@ MULPOP B 0.44; F -0.44;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.142198562 3.95D-01 -1.87D-01 5 1 1 0
Virial theorem: -V/T = 1.999262
@ MULPOP B 0.09; F -0.09;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.154152412 1.06D-01 -1.20D-02 5 1 1 0
Virial theorem: -V/T = 1.999309
@ MULPOP B 0.08; F -0.08;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.155426869 3.13D-02 -1.27D-03 5 1 1 0
Virial theorem: -V/T = 1.999969
@ MULPOP B 0.07; F -0.07;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.155509620 1.73D-02 -8.28D-05 5 1 1 0
Virial theorem: -V/T = 1.999521
@ MULPOP B 0.08; F -0.08;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.155524481 2.19D-03 -1.49D-05 5 1 1 0
Virial theorem: -V/T = 1.999712
@ MULPOP B 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 7 -124.155524984 2.49D-04 -5.03D-07 5 1 1 0
Virial theorem: -V/T = 1.999717
@ MULPOP B 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 8 -124.155524993 4.32D-05 -9.60D-09 5 1 1 0
Virial theorem: -V/T = 1.999716
@ MULPOP B 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 9 -124.155524994 5.25D-06 -3.24D-10 5 1 1 0
Virial theorem: -V/T = 1.999717
@ MULPOP B 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 10 -124.155524994 8.78D-07 -5.26D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.155524993528 8.78D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.39008826 -7.69697889 -1.72507312 -0.87389962 -0.39860318
0.16811526 0.22496856 0.52792178 0.54015557 0.75557354
0.82145741 1.01552549 1.17901906 1.76011364 1.89371284
2.03619613 2.06329822 2.40503349 2.58758665 3.11833695
3.28376228 3.62281561 4.70912964 6.05289974 7.22931226
2 B1 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790
1.18860588 1.91053507 1.94264587 2.19616460 2.45596795
3.28456707 4.34120245 7.30104993 7.55166330 9.06993343
9.56267441
3 B2 -0.76290902 0.09630310 0.31546215 0.66881204 0.97790790
1.18860588 1.91053507 1.94264587 2.19616460 2.45596795
3.28456707 4.34120245 7.30104993 7.55166330 9.06993343
9.56267441
4 A2 0.54015557 1.76011364 2.03619613 2.58758665 7.41710404
8.89897157
E(LUMO) : 0.09630310 au (symmetry 2)
- E(HOMO) : -0.39860318 au (symmetry 1)
------------------------------------------
gap : 0.49490628 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.387 0.084
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.155524993528
@ Nuclear repulsion: 19.565217391304
@ Electronic energy: -143.720742384833
@ Final gradient norm: 0.000000878319
Date and time (Linux) : Wed Oct 9 15:42:02 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0011 0.9987 -0.0283 0.0254 0.0030 0.0024 0.0383
2 B :s 0.0041 -0.0007 0.1963 -0.3918 0.7736 -0.0612 -0.2284
3 B :s -0.0000 0.0040 -0.0047 -0.0071 -0.0216 -0.6082 -0.8768
4 B :s -0.0020 -0.0047 -0.0604 0.1578 0.2125 2.9136 3.6232
5 B :pz -0.0005 0.0159 0.2487 -0.4116 -0.5675 0.3902 0.0017
6 B :pz 0.0040 -0.0089 -0.0777 0.1227 0.0546 -0.5458 0.8541
7 B :pz 0.0004 -0.0053 -0.0852 0.1625 0.1092 0.9654 -0.9702
8 B :dxx -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331
9 B :dyy -0.0001 -0.0004 -0.0099 0.0111 0.0065 -0.0767 -0.1331
10 B :dzz 0.0001 0.0023 0.0165 -0.0214 -0.0159 -0.0985 -0.0768
11 B :dxx 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855
12 B :dyy 0.0001 0.0012 -0.0100 0.0073 -0.0035 -0.4606 -0.6855
13 B :dzz 0.0010 0.0018 0.0053 -0.0107 -0.0278 -0.4294 -0.6595
14 B :fxxz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596
15 B :fyyz -0.0002 -0.0002 -0.0015 -0.0001 0.0016 0.0435 -0.0596
16 B :fzzz -0.0001 0.0007 0.0053 -0.0064 -0.0012 0.0428 -0.0414
17 F :s 0.9946 0.0004 -0.0062 0.0014 -0.0044 -0.0206 0.0036
18 F :s -0.0183 0.0046 0.9245 0.2422 -0.1120 -0.2749 0.0843
19 F :s 0.0071 -0.0016 0.0032 -0.0020 -0.0001 0.0902 -0.0375
20 F :s -0.0047 -0.0024 -0.0978 0.1804 -0.0022 -0.7598 0.1420
21 F :pz -0.0022 -0.0051 -0.1190 0.8779 0.1942 -0.0492 -0.1215
22 F :pz 0.0010 0.0082 0.0022 -0.0158 -0.0034 0.0692 0.1099
23 F :pz 0.0024 0.0018 0.0392 -0.0801 -0.0052 -0.0756 0.0922
24 F :dxx 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043
25 F :dyy 0.0014 -0.0003 0.0002 0.0019 0.0007 0.0100 -0.0043
27 F :dxx 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240
28 F :dyy 0.0030 -0.0007 0.0029 0.0005 0.0014 0.0678 -0.0240
29 F :dzz 0.0029 -0.0015 0.0113 -0.0161 -0.0012 0.0753 -0.0446
Orbital 8 9 10 11 12 13 14
1 B :s -0.1563 -0.0000 0.0826 0.4574 -0.1013 0.0601 0.0000
2 B :s -0.5817 0.0000 0.8653 2.5765 -0.7719 0.5417 0.0000
3 B :s 0.3268 0.0000 -1.8369 -0.2825 0.6973 0.0379 0.0000
4 B :s -1.0686 -0.0000 3.9847 -0.1367 -1.3823 0.3026 -0.0000
5 B :pz 0.0006 -0.0000 -0.0784 0.6249 1.9491 2.8146 -0.0000
6 B :pz 1.0142 0.0000 -3.0069 0.5366 -3.8584 -3.2696 0.0000
7 B :pz -0.8203 0.0000 0.2557 -0.8554 -0.4687 -0.0553 0.0000
8 B :dxx 0.0525 0.0249 -0.2507 -0.0227 0.0550 0.0554 -0.1165
9 B :dyy 0.0525 -0.0249 -0.2507 -0.0227 0.0550 0.0554 0.1165
10 B :dzz 0.0272 -0.0000 -0.3336 -0.0596 0.0513 -0.1815 0.0000
11 B :dxx 0.5470 -0.5111 -1.0836 -0.4758 0.6951 -0.1731 0.1147
12 B :dyy 0.5470 0.5111 -1.0836 -0.4758 0.6951 -0.1731 -0.1147
13 B :dzz -0.3596 0.0000 -2.3215 -0.3971 -0.2072 0.4217 0.0000
14 B :fxxz -0.0680 -0.0137 0.1177 0.0142 0.3022 0.2765 -0.3857
15 B :fyyz -0.0680 0.0137 0.1177 0.0142 0.3022 0.2765 0.3857
16 B :fzzz -0.1292 -0.0000 0.0327 -0.0074 0.2260 0.2243 -0.0000
17 F :s -0.0090 -0.0000 -0.0630 0.0192 0.0261 -0.0061 0.0000
18 F :s -0.1287 -0.0000 0.0763 -0.2785 0.1870 0.0064 0.0000
19 F :s -0.0609 0.0000 0.0496 -0.3122 0.2064 0.5063 0.0000
20 F :s 1.2529 -0.0000 3.2914 0.9391 0.1193 -3.0892 -0.0000
21 F :pz 0.3632 0.0000 0.0620 0.1909 -0.0397 0.5933 -0.0000
22 F :pz -0.0152 -0.0000 -0.0784 -0.4345 -1.2136 0.1542 -0.0000
23 F :pz -0.2134 -0.0000 -1.4073 1.1601 1.2807 -0.4443 0.0000
24 F :dxx -0.0048 -0.0030 0.0120 -0.0361 0.0119 0.0447 -0.0026
25 F :dyy -0.0048 0.0030 0.0120 -0.0361 0.0119 0.0447 0.0026
26 F :dzz -0.0034 0.0000 0.0067 -0.0205 0.0192 0.0421 -0.0000
27 F :dxx -0.0471 -0.0095 -0.0050 -0.2299 0.1395 0.3261 -0.1959
28 F :dyy -0.0471 0.0095 -0.0050 -0.2299 0.1395 0.3261 0.1959
29 F :dzz -0.0528 0.0000 0.1066 -0.2084 0.2388 0.5330 0.0000
30 F :fxxz -0.0054 0.0004 0.0085 0.0291 0.0856 0.0020 0.0002
31 F :fyyz -0.0054 -0.0004 0.0085 0.0291 0.0856 0.0020 -0.0002
32 F :fzzz 0.0013 0.0000 -0.0044 0.0305 0.0728 -0.0163 -0.0000
Orbital 15
1 B :s 0.1926
2 B :s 0.2633
3 B :s -3.2978
4 B :s 2.8868
5 B :pz 2.6361
6 B :pz -8.3793
7 B :pz -0.8371
8 B :dxx -0.4046
9 B :dyy -0.4046
10 B :dzz -0.7004
11 B :dxx -1.0314
12 B :dyy -1.0314
13 B :dzz -2.6784
14 B :fxxz 0.1891
15 B :fyyz 0.1891
16 B :fzzz 0.1483
17 F :s -0.3953
18 F :s -1.6586
19 F :s -0.9652
20 F :s 12.8247
21 F :pz 0.1702
22 F :pz -0.3049
23 F :pz -3.4692
24 F :dxx -0.0429
25 F :dyy -0.0429
26 F :dzz -0.0667
27 F :dxx -0.7932
28 F :dyy -0.7932
29 F :dzz -0.6719
30 F :fxxz 0.0362
31 F :fyyz 0.0362
32 F :fzzz 0.0115
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000
2 B :px 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000
3 B :px 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000
4 B :dxz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000
5 B :dxz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000
6 B :fxxx -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041
7 B :fxyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122
8 B :fxzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000
9 F :px -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000
10 F :px -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000
11 F :px 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000
12 F :dxz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000
13 F :dxz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000
14 F :fxxx 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014
15 F :fxyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043
16 F :fxzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000
Orbital 8 9 10 11
1 B :px 0.3428 -0.4343 -0.3103 -0.2899
2 B :px -0.2930 0.4848 5.5898 0.0969
3 B :px 0.0026 0.2317 -0.6057 -0.0959
4 B :dxz -0.9315 -0.3645 -0.0162 -0.7929
5 B :dxz 0.7756 0.6889 0.1968 -0.5462
6 B :fxxx 0.0696 -0.1509 -0.8718 0.0130
7 B :fxyy 0.0696 -0.1509 -0.8718 0.0130
8 B :fxzz -0.0172 0.7616 -0.7389 -0.6802
9 F :px 0.3415 0.0386 0.0718 1.0669
10 F :px 0.1013 -0.6387 0.0171 -1.3665
11 F :px -0.7152 -0.5776 -0.3525 1.0239
12 F :dxz 0.0151 -0.0298 0.0018 0.0056
13 F :dxz 0.3784 0.0099 0.0567 -1.3614
14 F :fxxx -0.0026 0.0421 0.0019 0.1091
15 F :fxyy -0.0026 0.0421 0.0019 0.1091
16 F :fxzz 0.0013 0.0150 0.0046 0.1107
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2624 -0.6909 -0.2911 0.1135 -0.6225 4.6321 0.0000
2 B :py 0.0742 0.3945 -1.8235 0.3075 0.5684 -7.2249 -0.0000
3 B :py 0.0675 -0.6656 1.3043 0.0410 -0.3703 -0.7302 0.0000
4 B :dyz -0.0359 0.0059 -0.0213 -0.0564 -0.1144 0.0109 0.0000
5 B :dyz -0.0222 -0.0043 0.0762 1.3625 -0.7558 -0.3748 -0.0000
6 B :fxxy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 0.6122
7 B :fyyy -0.0006 -0.0312 0.1151 -0.0131 -0.0580 0.4916 -0.2041
8 B :fyzz -0.0136 -0.0285 0.1226 0.0301 -0.1698 0.4855 0.0000
9 F :py -0.9187 0.3158 0.1325 -0.2955 -0.2089 -0.0584 -0.0000
10 F :py -0.0100 -0.0593 0.0018 -0.1654 -1.2171 -0.2613 0.0000
11 F :py 0.0100 0.1543 0.0629 -0.5080 2.1743 0.7658 0.0000
12 F :dyz 0.0049 0.0025 0.0059 -0.0120 0.0198 0.0040 0.0000
13 F :dyz 0.0195 0.0047 0.0273 0.0291 -0.0103 -0.0336 0.0000
14 F :fxxy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 0.0043
15 F :fyyy 0.0006 0.0048 -0.0001 0.0116 0.0821 0.0141 -0.0014
16 F :fyzz -0.0022 0.0048 -0.0013 0.0111 0.0863 0.0216 -0.0000
Orbital 8 9 10 11
1 B :py 0.3428 -0.4343 -0.3103 -0.2899
2 B :py -0.2930 0.4848 5.5898 0.0969
3 B :py 0.0026 0.2317 -0.6057 -0.0959
4 B :dyz -0.9315 -0.3645 -0.0162 -0.7929
5 B :dyz 0.7756 0.6889 0.1968 -0.5462
6 B :fxxy 0.0696 -0.1509 -0.8718 0.0130
7 B :fyyy 0.0696 -0.1509 -0.8718 0.0130
8 B :fyzz -0.0172 0.7616 -0.7389 -0.6802
9 F :py 0.3415 0.0386 0.0718 1.0669
10 F :py 0.1013 -0.6387 0.0171 -1.3665
11 F :py -0.7152 -0.5776 -0.3525 1.0239
12 F :dyz 0.0151 -0.0298 0.0018 0.0056
13 F :dyz 0.3784 0.0099 0.0567 -1.3614
14 F :fxxy -0.0026 0.0421 0.0019 0.1091
15 F :fyyy -0.0026 0.0421 0.0019 0.1091
16 F :fyzz 0.0013 0.0150 0.0046 0.1107
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0497 -0.2330 1.1625 -0.1677 0.0981 0.0346
2 B :dxy -1.0221 0.2295 -0.5972 -0.1015 -0.0105 0.0666
3 B :fxyz -0.0273 -0.7714 -0.2387 -0.6992 0.1664 0.1452
4 F :dxy -0.0061 -0.0052 -0.0018 -0.0069 -0.1114 1.1661
5 F :dxy -0.0189 -0.3918 0.0182 1.0155 -0.0167 -0.6559
6 F :fxyz 0.0009 0.0004 -0.0124 0.0063 1.0096 0.1216
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:42:02 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.5060419060955326
Iter. 1: Coupled cluster CC2 energy : -124.5058315949642633
Iter. 2: Coupled cluster CC2 energy : -124.5098004643831757
Iter. 3: Coupled cluster CC2 energy : -124.5110838367456836
Iter. 4: Coupled cluster CC2 energy : -124.5109731762564280
Iter. 5: Coupled cluster CC2 energy : -124.5109713176134960
Iter. 6: Coupled cluster CC2 energy : -124.5109815336380024
Iter. 7: Coupled cluster CC2 energy : -124.5109821818244740
Iter. 8: Coupled cluster CC2 energy : -124.5109819870974661
Iter. 9: Coupled cluster CC2 energy : -124.5109819989534827
Iter. 10: Coupled cluster CC2 energy : -124.5109820212569502
Iter. 11: Coupled cluster CC2 energy : -124.5109820237147886
CC2 energy converged to within 0.10D-07 is -124.510982023715
Final 2-norm of the CC vector function: 2.17812949D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1555249935
Total MP2 energy: -124.5060419061
Total CC2 energy: -124.5109820237
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3509476165 9.5497704308
2 0.4118722489 11.2076140112
3 0.4692851582 12.7698987450
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.160034407190906
@@ 1 2 -124.099109774780715
@@ 1 3 -124.041696865470456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2885 %
Double Excitation Contribution : 2.7115 %
||T1||/||T2|| : 5.9900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.953055 |
| 1 1 | 2 5 | 110 | | -0.202473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.068291 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.057001 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.036743 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.043132 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.034615 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.034615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032933
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5304 %
Double Excitation Contribution : 2.4696 %
||T1||/||T2|| : 6.2842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.205211 |
| 1 1 | 2 5 | 110 | | 0.954760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.042073 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.078025 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.052877 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.052877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.197515
Printed all double excitations greater than 0.031430
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7798 %
Double Excitation Contribution : 5.2202 %
||T1||/||T2|| : 4.2610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.643269 |
| 2 2 | 2 1 | 137 | | 0.235264 |
| 3 3 | 1 1 | 151 | | -0.643270 |
| 3 3 | 2 1 | 152 | | -0.235271 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.070428 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.055484 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.070427 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.055486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.194710
Printed all double excitations greater than 0.045696
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3120755208 8.4920068994
2 0.3586644685 9.7597566549
3 0.4409179269 11.9979871131
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.198906502899916
@@ 1 2 -124.152317555213216
@@ 1 3 -124.070064096844760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4287 %
Double Excitation Contribution (+/-): 0.1400 % / 0.4313 %
||T1||/||T2|| : 13.1922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.955659 |
| 1 1 | 3 5 | 111 | | 0.264925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.027055 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199428
Printed all double excitations greater than 0.015117
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6601 %
Double Excitation Contribution (+/-): 0.0608 % / 0.2791 %
||T1||/||T2|| : 17.1226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.983116 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.021740 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.013110 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.016648 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.012063 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.012062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.199660
Printed all double excitations greater than 0.011661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3518 %
Double Excitation Contribution (+/-): 0.7964 % / 0.8518 %
||T1||/||T2|| : 7.7247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.644281 |
| 2 2 | 2 1 | 137 | | 0.247201 |
| 3 3 | 1 1 | 151 | | 0.644327 |
| 3 3 | 2 1 | 152 | | 0.247202 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.050794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025677
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2449803612 6.6662547324
2 0.4334589391 11.7950177307
3 0.5718201438 15.5600176325
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.266001662518164
@@ 2 2 -124.077523084628822
@@ 2 3 -123.939161879892779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1896 %
Double Excitation Contribution : 2.8104 %
||T1||/||T2|| : 5.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.944898 |
| 2 1 | 2 5 | 62 | | 0.249237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.054398 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.062563 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.037339 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045432 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.033529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8620 %
Double Excitation Contribution : 3.1380 %
||T1||/||T2|| : 5.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.256970 |
| 2 1 | 2 5 | 62 | | 0.939271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061784 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.107426 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.038899 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.044049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8976 %
Double Excitation Contribution : 6.1024 %
||T1||/||T2|| : 3.9226
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 | 76 | | -0.215369 |
| 2 1 | 1 4 | 46 | | -0.884139 |
| 2 1 | 2 4 | 47 | | -0.298313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.055375 |
| 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.052383 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.089474 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.080248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.193801
Printed all double excitations greater than 0.049406
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1341283674 3.6498185378
2 0.4147804320 11.2867496973
3 0.5485977324 14.9281036732
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.376853656350022
@@ 2 2 -124.096201591739288
@@ 2 3 -123.962384291309490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7017 %
Double Excitation Contribution (+/-): 0.0646 % / 0.2337 %
||T1||/||T2|| : 18.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.903404 |
| 2 1 | 2 5 | 62 | | 0.418831 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.013809 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.014658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199701
Printed all double excitations greater than 0.010924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4758 %
Double Excitation Contribution (+/-): 0.0913 % / 0.4329 %
||T1||/||T2|| : 13.7750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.414853 |
| 2 1 | 2 5 | 62 | | 0.899334 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024382 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.025159 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018865 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016505 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9502 %
Double Excitation Contribution (+/-): 0.6474 % / 1.4024 %
||T1||/||T2|| : 6.9127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.908945 |
| 2 1 | 2 4 | 47 | | -0.365651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.038819 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.036310 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2449803612 6.6662547324
2 0.4334589391 11.7950177307
3 0.5718201438 15.5600176325
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.266001662518164
@@ 3 2 -124.077523084628808
@@ 3 3 -123.939161879892779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1896 %
Double Excitation Contribution : 2.8104 %
||T1||/||T2|| : 5.8806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.944898 |
| 3 1 | 2 5 | 62 | | 0.249237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.054398 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.062563 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.037339 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045432 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197170
Printed all double excitations greater than 0.033529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8620 %
Double Excitation Contribution : 3.1380 %
||T1||/||T2|| : 5.5559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.256970 |
| 3 1 | 2 5 | 62 | | 0.939271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061784 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.107426 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.038899 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.044049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.035429
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8976 %
Double Excitation Contribution : 6.1024 %
||T1||/||T2|| : 3.9226
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 | 82 | | -0.215369 |
| 3 1 | 1 4 | 46 | | -0.884139 |
| 3 1 | 2 4 | 47 | | -0.298313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.055375 |
| 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.052383 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.080248 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.089474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.193801
Printed all double excitations greater than 0.049406
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1341283674 3.6498185378
2 0.4147804320 11.2867496973
3 0.5485977324 14.9281036732
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.376853656350022
@@ 3 2 -124.096201591739288
@@ 3 3 -123.962384291309505
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7017 %
Double Excitation Contribution (+/-): 0.0646 % / 0.2337 %
||T1||/||T2|| : 18.2816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.903404 |
| 3 1 | 2 5 | 62 | | 0.418831 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.013809 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.014658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9960
Printed all single excitations greater than 0.199701
Printed all double excitations greater than 0.010924
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4758 %
Double Excitation Contribution (+/-): 0.0913 % / 0.4329 %
||T1||/||T2|| : 13.7750
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.414853 |
| 3 1 | 2 5 | 62 | | 0.899334 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016505 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024382 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.025159 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.018865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014481
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9502 %
Double Excitation Contribution (+/-): 0.6474 % / 1.4024 %
||T1||/||T2|| : 6.9127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.908945 |
| 3 1 | 2 4 | 47 | | -0.365651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040585 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.038819 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.036310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197940
Printed all double excitations greater than 0.028634
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4686788912 12.7534013796
2 0.4692846233 12.7698841896
3 0.6268964000 17.0587188013
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.042303132511833
@@ 4 2 -124.041697400372030
@@ 4 3 -123.884085623675247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2819 %
Double Excitation Contribution : 5.7181 %
||T1||/||T2|| : 4.0606
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 | 46 | | -0.640928 |
| 2 3 | 2 1 | 47 | | -0.235196 |
| 3 2 | 1 1 | 31 | | 0.640928 |
| 3 2 | 2 1 | 32 | | 0.235196 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.064079 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.064079 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.064079 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.194198
Printed all double excitations greater than 0.047825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7015 %
Double Excitation Contribution : 6.2985 %
||T1||/||T2|| : 3.8570
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 | 46 | | 0.639602 |
| 2 3 | 2 1 | 47 | | 0.233920 |
| 3 2 | 1 1 | 31 | | 0.639602 |
| 3 2 | 2 1 | 32 | | 0.233920 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.066657 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.066657 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.073391 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.193599
Printed all double excitations greater than 0.050194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4515 %
Double Excitation Contribution : 6.5485 %
||T1||/||T2|| : 3.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.964606 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.193364 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.058799 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.058799 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060059 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.066449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.193341
Printed all double excitations greater than 0.051180
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4554727356 12.3940436065
2 0.4678823818 12.7317272576
3 0.6123158952 16.6619630830
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.055509288080799
@@ 4 2 -124.043099641866249
@@ 4 3 -123.898666128484379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3940 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1971 %
Double Excitation Contribution (+/-): 0.4873 % / 1.3156 %
||T1||/||T2|| : 7.3800
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 | 46 | | 0.648528 |
| 2 3 | 2 1 | 47 | | 0.242736 |
| 3 2 | 1 1 | 31 | | 0.648528 |
| 3 2 | 2 1 | 32 | | 0.242736 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.027274 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.027274 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.030673 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.030673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.198189
Printed all double excitations greater than 0.026855
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9584 %
Double Excitation Contribution (+/-): 0.5177 % / 1.5240 %
||T1||/||T2|| : 6.9268
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 | 46 | | 0.653667 |
| 2 3 | 2 1 | 47 | | 0.238600 |
| 3 2 | 1 1 | 31 | | -0.653667 |
| 3 2 | 2 1 | 32 | | -0.238600 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.029206 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029206 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036089 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.036089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197948
Printed all double excitations greater than 0.028577
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5823 %
Double Excitation Contribution (+/-): 0.0672 % / 0.3504 %
||T1||/||T2|| : 15.4413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.993044 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.021199 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.020136 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.019737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199582
Printed all double excitations greater than 0.012925
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.5109820237147886
Iter. 1: Coupled cluster CCSD energy : -124.5094109837343979
Iter. 2: Coupled cluster CCSD energy : -124.5175158878492283
Iter. 3: Coupled cluster CCSD energy : -124.5187455708699531
Iter. 4: Coupled cluster CCSD energy : -124.5183380777761641
Iter. 5: Coupled cluster CCSD energy : -124.5183875327478376
Iter. 6: Coupled cluster CCSD energy : -124.5183653357888147
Iter. 7: Coupled cluster CCSD energy : -124.5183645614707189
Iter. 8: Coupled cluster CCSD energy : -124.5183644629018005
Iter. 9: Coupled cluster CCSD energy : -124.5183645055283534
Iter. 10: Coupled cluster CCSD energy : -124.5183643721194500
Iter. 11: Coupled cluster CCSD energy : -124.5183643855162785
Iter. 12: Coupled cluster CCSD energy : -124.5183643798728070
CCSD energy converged to within 0.10D-07 is -124.518364379873
Final 2-norm of the CC vector function: 2.42663453D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1555249935
Total RSTAR energy: -124.5109820237
Total CCSD energy: -124.5183643799
+--------------------------------------------+
! 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: 27462
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 0.3534741672 9.6185213715
2 0.4069644403 11.0740657457
3 0.4396942872 11.9646901852
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.164890212691759
@@ 1 2 -124.111399939537776
@@ 1 3 -124.078670092624691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4186 %
Double Excitation Contribution : 4.5814 %
||T1||/||T2|| : 4.5637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.945274 |
| 1 1 | 2 5 | 110 | | -0.199790 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.085183 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.068650 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.076472 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.054843 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.047461 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.047461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.195365
Printed all double excitations greater than 0.042809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9475 %
Double Excitation Contribution : 8.0525 %
||T1||/||T2|| : 3.3791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.201440 |
| 1 1 | 2 5 | 110 | | 0.923573 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062748 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.103324 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.134750 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.056766 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.134750 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.056766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.191779
Printed all double excitations greater than 0.056754
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 44.2091 %
Double Excitation Contribution : 55.7909 %
||T1||/||T2|| : 0.8902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.317846 |
| 2 2 | 1 1 | 136 | | 0.381144 |
| 2 2 | 2 1 | 137 | | 0.147394 |
| 3 3 | 1 1 | 151 | | -0.381144 |
| 3 3 | 2 1 | 152 | | -0.147394 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.369952 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.345988 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.369952 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.345988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.132980
Printed all double excitations greater than 0.149387
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.3171635480 8.6304591616
2 0.3648866691 9.9290713460
3 0.4437803271 12.0758769861
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.201200831887320
@@ 1 2 -124.153477710772663
@@ 1 3 -124.074584052752257
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0309 %
Double Excitation Contribution (+/-): 0.1642 % / 0.8049 %
||T1||/||T2|| : 10.1086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.955943 |
| 1 1 | 3 5 | 111 | | 0.259675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.034774 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.037766 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.021178 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.021178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199028
Printed all double excitations greater than 0.019689
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3031 %
Double Excitation Contribution (+/-): 0.0612 % / 0.6357 %
||T1||/||T2|| : 11.9374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.982193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032533 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.025913 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.022139 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.027093 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.027093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199302
Printed all double excitations greater than 0.016696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2388 %
Double Excitation Contribution (+/-): 0.6929 % / 1.0683 %
||T1||/||T2|| : 7.4686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.639814 |
| 2 2 | 2 1 | 137 | | 0.253011 |
| 3 3 | 1 1 | 151 | | 0.639846 |
| 3 3 | 2 1 | 152 | | 0.253024 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.038169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198231
Printed all double excitations greater than 0.026542
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2449577437 6.6656392790
2 0.4302986532 11.7090219784
3 0.5806029879 15.7990109775
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.273406636173107
@@ 2 2 -124.088065726629381
@@ 2 3 -123.937761391961786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9094 %
Double Excitation Contribution : 5.0906 %
||T1||/||T2|| : 4.3179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.932473 |
| 2 1 | 2 5 | 62 | | 0.251644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085173 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.102275 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.049513 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.061790 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.061790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5279 %
Double Excitation Contribution : 8.4721 %
||T1||/||T2|| : 3.2869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.247433 |
| 2 1 | 2 5 | 62 | | 0.912352 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.077947 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.214299 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.072427 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5630 %
Double Excitation Contribution : 11.4370 %
||T1||/||T2|| : 2.7827
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 | 76 | | -0.407564 |
| 2 1 | 1 4 | 46 | | -0.786613 |
| 2 1 | 2 4 | 47 | | -0.280793 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.172275 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.119316 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.081025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.188216
Printed all double excitations greater than 0.067637
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1398285769 3.8049291285
2 0.4180447710 11.3755768817
3 0.5580209338 15.1845220279
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.378535803012838
@@ 2 2 -124.100319608833658
@@ 2 3 -123.960343446033136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4983 %
Double Excitation Contribution (+/-): 0.0681 % / 0.4336 %
||T1||/||T2|| : 14.0821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.902553 |
| 2 1 | 2 5 | 62 | | 0.418336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023864 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019390 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9568 %
Double Excitation Contribution (+/-): 0.1064 % / 0.9369 %
||T1||/||T2|| : 9.7394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.412439 |
| 2 1 | 2 5 | 62 | | 0.898120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021750 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042116 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038118 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.035455 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8707 %
Double Excitation Contribution (+/-): 0.5128 % / 1.6164 %
||T1||/||T2|| : 6.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.900957 |
| 2 1 | 2 4 | 47 | | -0.377551 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029184
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.2449577437 6.6656392790
2 0.4302986532 11.7090219784
3 0.5806029879 15.7990109775
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.273406636173092
@@ 3 2 -124.088065726629367
@@ 3 3 -123.937761391961772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9094 %
Double Excitation Contribution : 5.0906 %
||T1||/||T2|| : 4.3179
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.932473 |
| 3 1 | 2 5 | 62 | | 0.251644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085173 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.102275 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.049513 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061790 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.061790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194843
Printed all double excitations greater than 0.045125
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5279 %
Double Excitation Contribution : 8.4721 %
||T1||/||T2|| : 3.2869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.247433 |
| 3 1 | 2 5 | 62 | | 0.912352 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.077947 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.214299 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.072427 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.062799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.191340
Printed all double excitations greater than 0.058214
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5630 %
Double Excitation Contribution : 11.4370 %
||T1||/||T2|| : 2.7827
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 | 82 | | -0.407564 |
| 3 1 | 1 4 | 46 | | -0.786613 |
| 3 1 | 2 4 | 47 | | -0.280793 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.172275 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.081025 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.119316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.188216
Printed all double excitations greater than 0.067637
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.1398285769 3.8049291285
2 0.4180447710 11.3755768817
3 0.5580209338 15.1845220279
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.378535803012838
@@ 3 2 -124.100319608833630
@@ 3 3 -123.960343446033121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4983 %
Double Excitation Contribution (+/-): 0.0681 % / 0.4336 %
||T1||/||T2|| : 14.0821
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.902553 |
| 3 1 | 2 5 | 62 | | 0.418336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023864 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019390 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.021481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014167
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9568 %
Double Excitation Contribution (+/-): 0.1064 % / 0.9369 %
||T1||/||T2|| : 9.7394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.412439 |
| 3 1 | 2 5 | 62 | | 0.898120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.021750 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026987 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042116 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038118 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.035455 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8707 %
Double Excitation Contribution (+/-): 0.5128 % / 1.6164 %
||T1||/||T2|| : 6.7797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.900957 |
| 3 1 | 2 4 | 47 | | -0.377551 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.197859
Printed all double excitations greater than 0.029184
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.4396950402 11.9647106737
2 0.4752120543 12.9311777904
3 0.4919174326 13.3857542569
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.078669339688503
@@ 4 2 -124.043152325585012
@@ 4 3 -124.026446947314057
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.4984 %
Double Excitation Contribution : 65.5016 %
||T1||/||T2|| : 0.7257
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 | 46 | | 0.336680 |
| 2 3 | 2 1 | 47 | | 0.130226 |
| 3 2 | 1 1 | 31 | | 0.336680 |
| 3 2 | 2 1 | 32 | | 0.130226 |
| 4 1 | 1 5 | 25 | | 0.280784 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.653557 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.305624 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.305624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.117471
Printed all double excitations greater than 0.161866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9078 %
Double Excitation Contribution : 6.0922 %
||T1||/||T2|| : 3.9261
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 | 46 | | -0.635942 |
| 2 3 | 2 1 | 47 | | -0.241449 |
| 3 2 | 1 1 | 31 | | 0.635942 |
| 3 2 | 2 1 | 32 | | 0.241449 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.052979 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.052979 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.052979 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.052979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.193812
Printed all double excitations greater than 0.049365
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.4534 %
Double Excitation Contribution : 31.5466 %
||T1||/||T2|| : 1.4731
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 | 46 | | 0.520788 |
| 2 3 | 2 1 | 47 | | 0.195477 |
| 3 2 | 1 1 | 31 | | 0.520788 |
| 3 2 | 2 1 | 32 | | 0.195477 |
| 4 1 | 1 5 | 25 | | -0.237393 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.430151 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.195458 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.195458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.165473
Printed all double excitations greater than 0.112333
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.4338153518 11.8047162153
2 0.4603272279 12.5261410596
3 0.4895930671 13.3225050547
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.084549028023631
@@ 4 2 -124.058037152011366
@@ 4 3 -124.028771312799449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.6560 %
Double Excitation Contribution (+/-): 0.7041 % / 42.6400 %
||T1||/||T2|| : 1.1433
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 | 46 | | 0.493982 |
| 2 3 | 2 1 | 47 | | 0.189409 |
| 3 2 | 1 1 | 31 | | -0.493982 |
| 3 2 | 2 1 | 32 | | -0.189409 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.522759 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.251666 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.251666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.150540
Printed all double excitations greater than 0.131672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1173 %
Double Excitation Contribution (+/-): 0.4484 % / 1.4342 %
||T1||/||T2|| : 7.2192
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 | 46 | | 0.644368 |
| 2 3 | 2 1 | 47 | | 0.249347 |
| 3 2 | 1 1 | 31 | | 0.644368 |
| 3 2 | 2 1 | 32 | | 0.249347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.007807 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.007807 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006266 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.010501 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.014378 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.007351 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.008189 |
| 1 2 3 1 | 8 1 1 3 | 89 31 | (-) 3329 | -0.005526 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.005751 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.005886 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.015230 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008414 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.015230 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008414 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005751 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.005886 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006266 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.007351 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.010501 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.014378 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.008189 |
| 3 1 1 2 | 1 20 3 1 | 31 95 | (-) 10183 | -0.005526 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.006794 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.006029 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.005820 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008770 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.019322 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.019328 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.019712 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.013938 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.010622 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.008483 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007400 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.007727 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005969 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008219 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.005971 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.005638 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.020513 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.010164 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009603 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.012892 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010607 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012820 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.011500 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.014026 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.005633 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011744 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.009304 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006446 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.005665 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008874 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | 0.009146 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | -0.012472 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.005628 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.007421 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.010506 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.012738 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.020513 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.010164 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.012892 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012820 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.025741 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.011719 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.015901 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.017527 |
| 4 1 1 1 | 4 19 4 5 | 22 127 | (-) 19246 | 0.005793 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.011500 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.014026 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.005633 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011744 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.009304 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006446 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.005665 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008874 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009799 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.006051 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006073 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010607 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.006794 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.006544 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009799 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.006051 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006073 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.006029 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.005820 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008770 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.019322 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.019328 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.019712 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.013938 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.010622 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.008483 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007400 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.007727 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005969 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008219 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.005971 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.005638 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009603 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | 0.009146 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | -0.012472 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.005628 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.007421 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.010506 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.012738 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.025741 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.011719 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.015901 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.017527 |
| 2 1 3 1 | 7 4 1 4 | 52 85 | (-) 16756 | 0.005793 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.008487 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.006682 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.006544 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.008487 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.006682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.005488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3225 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8451 %
Double Excitation Contribution (+/-): 0.4586 % / 10.6963 %
||T1||/||T2|| : 2.8222
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 | 46 | | 0.618323 |
| 2 3 | 2 1 | 47 | | 0.233502 |
| 3 2 | 1 1 | 31 | | -0.618323 |
| 3 2 | 2 1 | 32 | | -0.233502 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.246575 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.116150 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.116150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.188515
Printed all double excitations greater than 0.066798
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.5183643798728070
Iter. 1: Coupled cluster CC3 energy : -124.5301186164309826
Iter. 2: Coupled cluster CC3 energy : -124.5297621998599453
Iter. 3: Coupled cluster CC3 energy : -124.5302956006878645
Iter. 4: Coupled cluster CC3 energy : -124.5304416177290108
Iter. 5: Coupled cluster CC3 energy : -124.5304242325298247
Iter. 6: Coupled cluster CC3 energy : -124.5304233680864456
Iter. 7: Coupled cluster CC3 energy : -124.5304242747321979
Iter. 8: Coupled cluster CC3 energy : -124.5304240088422745
Iter. 9: Coupled cluster CC3 energy : -124.5304240219622471
Iter. 10: Coupled cluster CC3 energy : -124.5304240180216198
CC3 energy converged to within 0.10D-07 is -124.530424018022
Final 2-norm of the CC vector function: 4.57808196D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1555249935
Total RSTAR energy: -124.5183643799
Total CC3 energy: -124.5304240180
+--------------------------------------------+
! 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: 27462
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= 0.439694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3467555764 9.4356992170
2 0.4024363443 10.9508499839
3 0.4129153380 11.2359979091
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.183668441598101
@@ 1 2 -124.127987673753410
@@ 1 3 -124.117508680000739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3691 %
Double Excitation Contribution : 5.6309 %
||T1||/||T2|| : 4.0938
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.942242 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.093498 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.071279 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078409 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.058029 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.049224 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.059648 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.049224 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.059648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194288
Printed all double excitations greater than 0.047459
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9074 %
Double Excitation Contribution : 11.0926 %
||T1||/||T2|| : 2.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.912053 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.106350 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.078598 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.164290 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.078598 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.164290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.188581
Printed all double excitations greater than 0.066611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.2776 %
Double Excitation Contribution : 73.7224 %
||T1||/||T2|| : 0.5970
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.314869 |
| 2 2 | 1 1 | 136 | | 0.261350 |
| 2 2 | 2 1 | 137 | | 0.103482 |
| 3 3 | 1 1 | 151 | | -0.261350 |
| 3 3 | 2 1 | 152 | | -0.103482 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.433286 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.398413 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.433286 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.398413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.102523
Printed all double excitations greater than 0.171724
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= 0.412915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346876 9.438977
2 0.402505 10.952727
3 0.413180 11.243200
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= 0.413180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346875 9.438952
2 0.402505 10.952713
3 0.413178 11.243144
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.117246071196504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4390 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3809 %
Double Excitation Contribution : 5.6191 %
||T1||/||T2|| : 4.0984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.942264 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.093398 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.071232 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078400 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057997 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.049098 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.059518 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.049098 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.059518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194300
Printed all double excitations greater than 0.047409
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9308 %
Double Excitation Contribution : 11.0692 %
||T1||/||T2|| : 2.8344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.912093 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.106309 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.078410 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.164115 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.078410 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.164115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.188606
Printed all double excitations greater than 0.066541
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.3723 %
Double Excitation Contribution : 73.6277 %
||T1||/||T2|| : 0.5985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.315100 |
| 2 2 | 1 1 | 136 | | 0.262007 |
| 2 2 | 2 1 | 137 | | 0.103741 |
| 3 3 | 1 1 | 151 | | -0.262007 |
| 3 3 | 2 1 | 152 | | -0.103741 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.432924 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.398245 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.432924 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.398245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9748
Printed all single excitations greater than 0.102708
Printed all double excitations greater than 0.171613
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= 0.402505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346920 9.440172
2 0.402530 10.953408
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.127893659285974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3842 %
Double Excitation Contribution : 5.6158 %
||T1||/||T2|| : 4.0996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.942261 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.093377 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.071221 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078400 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057990 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.049060 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.059483 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.049060 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.059483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194303
Printed all double excitations greater than 0.047395
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9352 %
Double Excitation Contribution : 11.0648 %
||T1||/||T2|| : 2.8351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.912087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.106292 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.078375 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.164080 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.078375 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.164080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.188611
Printed all double excitations greater than 0.066528
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346920
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347157 9.446625
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347156 9.446604
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.183267695100355
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4095 %
Double Excitation Contribution : 5.5905 %
||T1||/||T2|| : 4.1094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.942357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.093209 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.071168 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.078382 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057945 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.048741 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.059180 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.048741 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.059180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.194329
Printed all double excitations greater than 0.047288
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.443780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3111681120 8.4673150490
2 0.3631503179 9.8818228269
3 0.4419033041 12.0248005907
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.219255906040729
@@ 1 2 -124.167273700100623
@@ 1 3 -124.088520713953386
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7767 %
Double Excitation Contribution (+/-): 0.2188 % / 1.0045 %
||T1||/||T2|| : 8.9859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.956878 |
| 1 1 | 3 5 | 111 | | 0.252570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.036601 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039360 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.022519 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.026550 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.022519 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.026550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1694 %
Double Excitation Contribution (+/-): 0.0810 % / 0.7495 %
||T1||/||T2|| : 10.9271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.982257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034365 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026351 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.022912 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.029523 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.029523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3707 %
Double Excitation Contribution (+/-): 1.1627 % / 1.4666 %
||T1||/||T2|| : 6.0854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.635762 |
| 2 2 | 2 1 | 137 | | 0.255048 |
| 3 3 | 1 1 | 151 | | 0.635786 |
| 3 3 | 2 1 | 152 | | 0.255058 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.056769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032430
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= 0.441903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311173 8.467458
2 0.363152 9.881875
3 0.441896 12.024594
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 -124.088528308294940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7767 %
Double Excitation Contribution (+/-): 0.2188 % / 1.0044 %
||T1||/||T2|| : 8.9859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.956878 |
| 1 1 | 3 5 | 111 | | 0.252570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.036601 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039360 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.022519 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.026550 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.022519 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.026550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198773
Printed all double excitations greater than 0.022120
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1694 %
Double Excitation Contribution (+/-): 0.0810 % / 0.7495 %
||T1||/||T2|| : 10.9270
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.982256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034365 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026351 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.022912 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.029523 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.029523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018227
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3707 %
Double Excitation Contribution (+/-): 1.1627 % / 1.4666 %
||T1||/||T2|| : 6.0854
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.635762 |
| 2 2 | 2 1 | 137 | | 0.255048 |
| 3 3 | 1 1 | 151 | | 0.635786 |
| 3 3 | 2 1 | 152 | | 0.255058 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.056769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197353
Printed all double excitations greater than 0.032430
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= 0.363152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311490 8.476083
2 0.363280 9.885360
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= 0.363280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311490 8.476074
2 0.363280 9.885357
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.167143819047894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7853 %
Double Excitation Contribution (+/-): 0.2168 % / 0.9978 %
||T1||/||T2|| : 9.0181
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.956872 |
| 1 1 | 3 5 | 111 | | 0.252738 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.036522 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039323 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.022337 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.026376 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.022337 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.026376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.198782
Printed all double excitations greater than 0.022042
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1732 %
Double Excitation Contribution (+/-): 0.0804 % / 0.7464 %
||T1||/||T2|| : 10.9519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.982256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034319 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | -0.026351 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.022890 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.029475 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.029475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9844
Printed all single excitations greater than 0.199171
Printed all double excitations greater than 0.018186
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311684 8.481344
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.311684
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.311683 8.481331
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.218740843829934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7907 %
Double Excitation Contribution (+/-): 0.2157 % / 0.9936 %
||T1||/||T2|| : 9.0382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.956841 |
| 1 1 | 3 5 | 111 | | 0.252943 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.036492 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.039303 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.022209 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.026263 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.022209 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.026263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.198787
Printed all double excitations greater than 0.021994
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.580603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420469858 6.5864335267
2 0.4262052871 11.5976358200
3 0.5680265844 15.4567896298
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.288377032249016
@@ 2 2 -124.104218730906652
@@ 2 3 -123.962397433612864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1548 %
Double Excitation Contribution : 5.8452 %
||T1||/||T2|| : 4.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.931273 |
| 2 1 | 2 5 | 62 | | 0.242316 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094281 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107612 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050754 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063337 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194067
Printed all double excitations greater than 0.048354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7561 %
Double Excitation Contribution : 10.2439 %
||T1||/||T2|| : 2.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.235222 |
| 2 1 | 2 5 | 62 | | 0.905776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087114 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.236453 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064411 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075281 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.189479
Printed all double excitations greater than 0.064012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2295 %
Double Excitation Contribution : 27.7705 %
||T1||/||T2|| : 1.6127
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 | 76 | | -0.312539 |
| 2 1 | 1 4 | 46 | | -0.725810 |
| 2 1 | 2 4 | 47 | | -0.271216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.314911 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.209768 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.147493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.169976
Printed all double excitations greater than 0.105395
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= 0.568027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242083 6.587427
2 0.426241 11.598615
3 0.568115 15.459202
Converged root to diff. -0.000089 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.962308791506572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1583 %
Double Excitation Contribution : 5.8417 %
||T1||/||T2|| : 4.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.931276 |
| 2 1 | 2 5 | 62 | | 0.242363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094227 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107595 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050747 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063332 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194070
Printed all double excitations greater than 0.048339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7622 %
Double Excitation Contribution : 10.2378 %
||T1||/||T2|| : 2.9610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.235294 |
| 2 1 | 2 5 | 62 | | 0.905792 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087051 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.236400 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064408 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075272 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.189486
Printed all double excitations greater than 0.063993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3408 %
Double Excitation Contribution : 27.6592 %
||T1||/||T2|| : 1.6172
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 | 76 | | -0.313005 |
| 2 1 | 1 4 | 46 | | -0.726331 |
| 2 1 | 2 4 | 47 | | -0.271362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.314238 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.209360 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.146929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.170107
Printed all double excitations greater than 0.105184
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= 0.426241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242468 6.597894
2 0.426620 11.608907
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= 0.426620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242467 6.597871
2 0.426619 11.608885
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.103805339332268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1987 %
Double Excitation Contribution : 5.8013 %
||T1||/||T2|| : 4.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.931329 |
| 2 1 | 2 5 | 62 | | 0.242911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093775 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107405 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050680 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063245 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8604 %
Double Excitation Contribution : 10.1396 %
||T1||/||T2|| : 2.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.236091 |
| 2 1 | 2 5 | 62 | | 0.906119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086462 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.235290 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.063929 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075182 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189589
Printed all double excitations greater than 0.063685
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242904 6.609759
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242903 6.609736
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.287520692697001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2445 %
Double Excitation Contribution : 5.7555 %
||T1||/||T2|| : 4.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.931405 |
| 2 1 | 2 5 | 62 | | 0.243471 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093253 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107195 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050547 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063157 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047981
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.558021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1396670101 3.8005326738
2 0.4143341777 11.2746065004
3 0.5494607761 14.9515882856
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.390757007901527
@@ 2 2 -124.116089840332023
@@ 2 3 -123.980963241964119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3934 %
Double Excitation Contribution (+/-): 0.0842 % / 0.5225 %
||T1||/||T2|| : 12.8002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.904962 |
| 2 1 | 2 5 | 62 | | 0.412218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026912 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.020023 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7172 %
Double Excitation Contribution (+/-): 0.1473 % / 1.1355 %
||T1||/||T2|| : 8.7723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.403983 |
| 2 1 | 2 5 | 62 | | 0.900886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022975 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045607 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038987 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036619 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.035841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8693 %
Double Excitation Contribution (+/-): 1.4739 % / 4.6568 %
||T1||/||T2|| : 3.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.881499 |
| 2 1 | 2 4 | 47 | | -0.374436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.069196 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.084359 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.099791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193772
Printed all double excitations greater than 0.049521
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= 0.549461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139679 3.800855
2 0.414350 11.275024
3 0.549517 14.953129
Converged root to diff. -0.000057 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.980906615648095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3935 %
Double Excitation Contribution (+/-): 0.0841 % / 0.5223 %
||T1||/||T2|| : 12.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.904954 |
| 2 1 | 2 5 | 62 | | 0.412237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026910 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.020020 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7173 %
Double Excitation Contribution (+/-): 0.1473 % / 1.1354 %
||T1||/||T2|| : 8.7726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.404017 |
| 2 1 | 2 5 | 62 | | 0.900871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022969 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045608 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038990 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036619 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.035840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9316 %
Double Excitation Contribution (+/-): 1.4585 % / 4.6099 %
||T1||/||T2|| : 3.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.881782 |
| 2 1 | 2 4 | 47 | | -0.374569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.068452 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.083687 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.098780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193837
Printed all double excitations greater than 0.049268
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= 0.414350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139887 3.806508
2 0.414721 11.285122
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= 0.414721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139886 3.806498
2 0.414720 11.285106
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.115703983636834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3983 %
Double Excitation Contribution (+/-): 0.0834 % / 0.5183 %
||T1||/||T2|| : 12.8525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.904811 |
| 2 1 | 2 5 | 62 | | 0.412586 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026805 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019985 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7316 %
Double Excitation Contribution (+/-): 0.1446 % / 1.1237 %
||T1||/||T2|| : 8.8227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.404647 |
| 2 1 | 2 5 | 62 | | 0.900655 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.022572 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045486 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038970 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036594 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.035304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022525
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140245 3.816258
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140245 3.816250
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.390179401118431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4068 %
Double Excitation Contribution (+/-): 0.0821 % / 0.5111 %
||T1||/||T2|| : 12.9454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.904577 |
| 2 1 | 2 5 | 62 | | 0.413166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026600 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019926 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015404
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.580603
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2420469858 6.5864335267
2 0.4262052871 11.5976358200
3 0.5680265844 15.4567896298
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.288377032249016
@@ 3 2 -124.104218730906652
@@ 3 3 -123.962397433612864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1548 %
Double Excitation Contribution : 5.8452 %
||T1||/||T2|| : 4.0135
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.931273 |
| 3 1 | 2 5 | 62 | | 0.242316 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094281 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107612 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050754 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063337 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194067
Printed all double excitations greater than 0.048354
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7561 %
Double Excitation Contribution : 10.2439 %
||T1||/||T2|| : 2.9601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.235222 |
| 3 1 | 2 5 | 62 | | 0.905776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087114 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.236453 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064411 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075281 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.189479
Printed all double excitations greater than 0.064012
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2295 %
Double Excitation Contribution : 27.7705 %
||T1||/||T2|| : 1.6127
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 | 82 | | -0.312539 |
| 3 1 | 1 4 | 46 | | -0.725810 |
| 3 1 | 2 4 | 47 | | -0.271216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.314911 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.147493 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.209768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.169976
Printed all double excitations greater than 0.105395
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= 0.568027
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242083 6.587427
2 0.426241 11.598615
3 0.568115 15.459202
Converged root to diff. -0.000089 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.962308791506572
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1583 %
Double Excitation Contribution : 5.8417 %
||T1||/||T2|| : 4.0148
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.931276 |
| 3 1 | 2 5 | 62 | | 0.242363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094227 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107595 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050747 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063332 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.194070
Printed all double excitations greater than 0.048339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7622 %
Double Excitation Contribution : 10.2378 %
||T1||/||T2|| : 2.9610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.235294 |
| 3 1 | 2 5 | 62 | | 0.905792 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087051 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.236400 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.064408 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075272 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.189486
Printed all double excitations greater than 0.063993
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4592 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.3408 %
Double Excitation Contribution : 27.6592 %
||T1||/||T2|| : 1.6172
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 | 82 | | -0.313005 |
| 3 1 | 1 4 | 46 | | -0.726331 |
| 3 1 | 2 4 | 47 | | -0.271362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.314238 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.146929 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.209360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9292
Printed all single excitations greater than 0.170107
Printed all double excitations greater than 0.105184
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= 0.426241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242468 6.597894
2 0.426620 11.608907
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= 0.426620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242467 6.597871
2 0.426619 11.608885
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.103805339332268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1987 %
Double Excitation Contribution : 5.8013 %
||T1||/||T2|| : 4.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.931329 |
| 3 1 | 2 5 | 62 | | 0.242911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093775 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107405 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050680 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063245 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.194112
Printed all double excitations greater than 0.048172
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8604 %
Double Excitation Contribution : 10.1396 %
||T1||/||T2|| : 2.9770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.236091 |
| 3 1 | 2 5 | 62 | | 0.906119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086462 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.235290 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.063929 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.075182 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.065558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.189589
Printed all double excitations greater than 0.063685
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242904 6.609759
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242904
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242903 6.609736
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.287520692697001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2445 %
Double Excitation Contribution : 5.7555 %
||T1||/||T2|| : 4.0466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.931405 |
| 3 1 | 2 5 | 62 | | 0.243471 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093253 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.107195 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.050547 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063157 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047981
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.558021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1396670101 3.8005326738
2 0.4143341777 11.2746065004
3 0.5494607761 14.9515882856
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.390757007901527
@@ 3 2 -124.116089840332037
@@ 3 3 -123.980963241964119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8005 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3934 %
Double Excitation Contribution (+/-): 0.0842 % / 0.5225 %
||T1||/||T2|| : 12.8002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.904962 |
| 3 1 | 2 5 | 62 | | 0.412218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026912 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.020023 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015577
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7172 %
Double Excitation Contribution (+/-): 0.1473 % / 1.1355 %
||T1||/||T2|| : 8.7723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.403983 |
| 3 1 | 2 5 | 62 | | 0.900886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.035841 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045607 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038987 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036619 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.022975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9516 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8693 %
Double Excitation Contribution (+/-): 1.4739 % / 4.6568 %
||T1||/||T2|| : 3.9130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.881499 |
| 3 1 | 2 4 | 47 | | -0.374436 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.084359 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.069196 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.099791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193772
Printed all double excitations greater than 0.049521
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= 0.549461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139679 3.800855
2 0.414350 11.275024
3 0.549517 14.953129
Converged root to diff. -0.000057 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.980906615648095
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3935 %
Double Excitation Contribution (+/-): 0.0841 % / 0.5223 %
||T1||/||T2|| : 12.8020
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.904954 |
| 3 1 | 2 5 | 62 | | 0.412237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026910 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.020020 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7173 %
Double Excitation Contribution (+/-): 0.1473 % / 1.1354 %
||T1||/||T2|| : 8.7726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.404017 |
| 3 1 | 2 5 | 62 | | 0.900871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.035840 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045608 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038990 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036619 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.022969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.198713
Printed all double excitations greater than 0.022652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9531 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9316 %
Double Excitation Contribution (+/-): 1.4585 % / 4.6099 %
||T1||/||T2|| : 3.9343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.881782 |
| 3 1 | 2 4 | 47 | | -0.374569 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.083687 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.068452 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.098780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193837
Printed all double excitations greater than 0.049268
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= 0.414350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139887 3.806508
2 0.414721 11.285122
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= 0.414721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139886 3.806498
2 0.414720 11.285106
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.115703983636848
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3983 %
Double Excitation Contribution (+/-): 0.0834 % / 0.5183 %
||T1||/||T2|| : 12.8525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.904811 |
| 3 1 | 2 5 | 62 | | 0.412586 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026805 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019985 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7316 %
Double Excitation Contribution (+/-): 0.1446 % / 1.1237 %
||T1||/||T2|| : 8.8227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.404647 |
| 3 1 | 2 5 | 62 | | 0.900655 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.035304 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045486 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038970 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.036594 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.022572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.022525
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139886
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140245 3.816258
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.140245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.140245 3.816250
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.390179401118417
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4068 %
Double Excitation Contribution (+/-): 0.0821 % / 0.5111 %
||T1||/||T2|| : 12.9454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.904577 |
| 3 1 | 2 5 | 62 | | 0.413166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026600 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019926 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199406
Printed all double excitations greater than 0.015404
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.491917
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4123854726 11.2215795363
2 0.4700157764 12.7897798762
3 0.4800942452 13.0640289623
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.118038545464998
@@ 4 2 -124.060408241625879
@@ 4 3 -124.050329772852180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8204 %
Double Excitation Contribution : 81.1796 %
||T1||/||T2|| : 0.4815
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 | 46 | | 0.220853 |
| 2 3 | 2 1 | 47 | | 0.087470 |
| 3 2 | 1 1 | 31 | | 0.220853 |
| 3 2 | 2 1 | 32 | | 0.087470 |
| 4 1 | 1 5 | 25 | | 0.267047 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.737298 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.338740 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.338740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.086765
Printed all double excitations greater than 0.180199
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7972 %
Double Excitation Contribution : 9.2028 %
||T1||/||T2|| : 3.1411
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 | 46 | | -0.623282 |
| 2 3 | 2 1 | 47 | | -0.242997 |
| 3 2 | 1 1 | 31 | | 0.623282 |
| 3 2 | 2 1 | 32 | | 0.242997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.073301 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.073301 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.073301 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190575
Printed all double excitations greater than 0.060672
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6699 %
Double Excitation Contribution : 20.3301 %
||T1||/||T2|| : 1.9796
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 | 46 | | 0.577576 |
| 2 3 | 2 1 | 47 | | 0.224321 |
| 3 2 | 1 1 | 31 | | 0.577576 |
| 3 2 | 2 1 | 32 | | 0.224321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.285802 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.125884 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.125884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.178516
Printed all double excitations greater than 0.090178
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= 0.480094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412507 11.224897
2 0.470044 12.790560
3 0.480133 13.065075
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.050291327534495
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8553 %
Double Excitation Contribution : 81.1447 %
||T1||/||T2|| : 0.4820
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 | 46 | | 0.221137 |
| 2 3 | 2 1 | 47 | | 0.087579 |
| 3 2 | 1 1 | 31 | | 0.221137 |
| 3 2 | 2 1 | 32 | | 0.087579 |
| 4 1 | 1 5 | 25 | | 0.267154 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.737103 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.338704 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.338704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.086845
Printed all double excitations greater than 0.180161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8143 %
Double Excitation Contribution : 9.1857 %
||T1||/||T2|| : 3.1443
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 | 46 | | -0.623346 |
| 2 3 | 2 1 | 47 | | -0.243005 |
| 3 2 | 1 1 | 31 | | 0.623346 |
| 3 2 | 2 1 | 32 | | 0.243005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.073177 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.073177 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.073177 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.190593
Printed all double excitations greater than 0.060616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6592 %
Double Excitation Contribution : 20.3408 %
||T1||/||T2|| : 1.9789
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 | 46 | | 0.577519 |
| 2 3 | 2 1 | 47 | | 0.224290 |
| 3 2 | 1 1 | 31 | | 0.577519 |
| 3 2 | 2 1 | 32 | | 0.224290 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.286153 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.126062 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.126062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.178504
Printed all double excitations greater than 0.090201
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= 0.470044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412610 11.227697
2 0.470070 12.791252
Converged root to diff. -0.000025 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.060354145803117
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2277 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8730 %
Double Excitation Contribution : 81.1270 %
||T1||/||T2|| : 0.4823
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 | 46 | | 0.221238 |
| 2 3 | 2 1 | 47 | | 0.087612 |
| 3 2 | 1 1 | 31 | | 0.221238 |
| 3 2 | 2 1 | 32 | | 0.087612 |
| 4 1 | 1 5 | 25 | | 0.267293 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.736999 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.338704 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.338704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.086886
Printed all double excitations greater than 0.180141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8300 %
Double Excitation Contribution : 9.1700 %
||T1||/||T2|| : 3.1472
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 | 46 | | -0.623406 |
| 2 3 | 2 1 | 47 | | -0.243007 |
| 3 2 | 1 1 | 31 | | 0.623406 |
| 3 2 | 2 1 | 32 | | 0.243007 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.073072 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.073072 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.073072 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.190610
Printed all double excitations greater than 0.060564
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413182 11.243267
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.413182
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.413177 11.243118
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.117247017253675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0566 %
Double Excitation Contribution : 80.9434 %
||T1||/||T2|| : 0.4852
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 | 46 | | 0.222734 |
| 2 3 | 2 1 | 47 | | 0.088194 |
| 3 2 | 1 1 | 31 | | 0.222734 |
| 3 2 | 2 1 | 32 | | 0.088194 |
| 4 1 | 1 5 | 25 | | 0.267827 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.735962 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.338508 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.338508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.087308
Printed all double excitations greater than 0.179937
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.489593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4007048855 10.9037345928
2 0.4568923641 12.4326736628
3 0.4772860691 12.9876146036
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.129719132571196
@@ 4 2 -124.073531653896808
@@ 4 3 -124.053137948948205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.7928 %
Double Excitation Contribution (+/-): 1.3002 % / 70.9071 %
||T1||/||T2|| : 0.6204
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 | 46 | | 0.345396 |
| 2 3 | 2 1 | 47 | | 0.134503 |
| 3 2 | 1 1 | 31 | | -0.345396 |
| 3 2 | 2 1 | 32 | | -0.134503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.678546 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.323927 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.323927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.105438
Printed all double excitations greater than 0.169950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1402 %
Double Excitation Contribution (+/-): 0.6583 % / 2.2015 %
||T1||/||T2|| : 5.8282
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 | 46 | | 0.639303 |
| 2 3 | 2 1 | 47 | | 0.252275 |
| 3 2 | 1 1 | 31 | | 0.639303 |
| 3 2 | 2 1 | 32 | | 0.252275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036253 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.036253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033822
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0362 %
Double Excitation Contribution (+/-): 0.6791 % / 5.2847 %
||T1||/||T2|| : 3.9709
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 | 46 | | 0.634223 |
| 2 3 | 2 1 | 47 | | 0.246247 |
| 3 2 | 1 1 | 31 | | -0.634223 |
| 3 2 | 2 1 | 32 | | -0.246247 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.133928 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.062173 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.062173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.193944
Printed all double excitations greater than 0.048842
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= 0.477286
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400854 10.907793
2 0.456914 12.433250
3 0.477325 12.988668
Converged root to diff. -0.000039 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.053099222732584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.8700 %
Double Excitation Contribution (+/-): 1.2974 % / 70.8326 %
||T1||/||T2|| : 0.6216
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 | 46 | | 0.345872 |
| 2 3 | 2 1 | 47 | | 0.134696 |
| 3 2 | 1 1 | 31 | | -0.345872 |
| 3 2 | 2 1 | 32 | | -0.134696 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.678170 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.323793 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.323793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.105584
Printed all double excitations greater than 0.169859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1451 %
Double Excitation Contribution (+/-): 0.6573 % / 2.1975 %
||T1||/||T2|| : 5.8334
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 | 46 | | 0.639324 |
| 2 3 | 2 1 | 47 | | 0.252277 |
| 3 2 | 1 1 | 31 | | 0.639324 |
| 3 2 | 2 1 | 32 | | 0.252277 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036191 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.036191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.197124
Printed all double excitations greater than 0.033793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0336 %
Double Excitation Contribution (+/-): 0.6779 % / 5.2885 %
||T1||/||T2|| : 3.9700
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 | 46 | | 0.634222 |
| 2 3 | 2 1 | 47 | | 0.246229 |
| 3 2 | 1 1 | 31 | | -0.634222 |
| 3 2 | 2 1 | 32 | | -0.246229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.134166 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.062288 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.062288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.193942
Printed all double excitations greater than 0.048852
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= 0.456914
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401098 10.914428
2 0.456941 12.434003
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.073482794555190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.9938 %
Double Excitation Contribution (+/-): 1.2913 % / 70.7149 %
||T1||/||T2|| : 0.6235
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 | 46 | | 0.346639 |
| 2 3 | 2 1 | 47 | | 0.134998 |
| 3 2 | 1 1 | 31 | | -0.346639 |
| 3 2 | 2 1 | 32 | | -0.134998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.677578 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.323585 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.323585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.105818
Printed all double excitations greater than 0.169713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1554 %
Double Excitation Contribution (+/-): 0.6554 % / 2.1891 %
||T1||/||T2|| : 5.8442
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 | 46 | | 0.639366 |
| 2 3 | 2 1 | 47 | | 0.252267 |
| 3 2 | 1 1 | 31 | | 0.639366 |
| 3 2 | 2 1 | 32 | | 0.252267 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.036069 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.036069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.197135
Printed all double excitations greater than 0.033732
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401748 10.932111
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401743 10.931977
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.128681250347142
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.3359 %
Double Excitation Contribution (+/-): 1.2770 % / 70.3871 %
||T1||/||T2|| : 0.6288
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 | 46 | | 0.348746 |
| 2 3 | 2 1 | 47 | | 0.135834 |
| 3 2 | 1 1 | 31 | | -0.348746 |
| 3 2 | 2 1 | 32 | | -0.135834 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.675920 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.322990 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.322990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.106463
Printed all double excitations greater than 0.169309
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1555249935
Total MP2 energy: -124.5060419061
Total CC2 energy: -124.5109820237
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3509476 | 9.54977 | 77024.098 | 97.29 |
| ^1A1 | 2 | 0.4118722 | 11.20761 | 90395.509 | 97.53 |
| ^1A1 | 3 | 0.4692852 | 12.76990 | 102996.186 | 94.78 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3120755 | 8.49201 | 68492.659 | 99.43 |
| ^3A1 | 2 | 0.3586645 | 9.75976 | 78717.751 | 99.66 |
| ^3A1 | 3 | 0.4409179 | 11.99799 | 96770.299 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2449804 | 6.66625 | 53766.974 | 97.19 |
| ^1B1 | 2 | 0.4334589 | 11.79502 | 95133.240 | 96.86 |
| ^1B1 | 3 | 0.5718201 | 15.56002 | 125500.014 | 93.90 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1341284 | 3.64982 | 29437.774 | 99.70 |
| ^3B1 | 2 | 0.4147804 | 11.28675 | 91033.782 | 99.48 |
| ^3B1 | 3 | 0.5485977 | 14.92810 | 120403.284 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2449804 | 6.66625 | 53766.974 | 97.19 |
| ^1B2 | 2 | 0.4334589 | 11.79502 | 95133.240 | 96.86 |
| ^1B2 | 3 | 0.5718201 | 15.56002 | 125500.014 | 93.90 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1341284 | 3.64982 | 29437.774 | 99.70 |
| ^3B2 | 2 | 0.4147804 | 11.28675 | 91033.782 | 99.48 |
| ^3B2 | 3 | 0.5485977 | 14.92810 | 120403.284 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4686789 | 12.75340 | 102863.126 | 94.28 |
| ^1A2 | 2 | 0.4692846 | 12.76988 | 102996.069 | 93.70 |
| ^1A2 | 3 | 0.6268964 | 17.05872 | 137587.855 | 93.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4554727 | 12.39404 | 99964.710 | 98.20 |
| ^3A2 | 2 | 0.4678824 | 12.73173 | 102688.312 | 97.96 |
| ^3A2 | 3 | 0.6123159 | 16.66196 | 134387.804 | 99.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1600344072
2 ^1A1 -124.0991097748
3 ^1A1 -124.0416968655
1 ^3A1 -124.1989065029
2 ^3A1 -124.1523175552
3 ^3A1 -124.0700640968
1 ^1B1 -124.2660016625
2 ^1B1 -124.0775230846
3 ^1B1 -123.9391618799
1 ^3B1 -124.3768536564
2 ^3B1 -124.0962015917
3 ^3B1 -123.9623842913
1 ^1B2 -124.2660016625
2 ^1B2 -124.0775230846
3 ^1B2 -123.9391618799
1 ^3B2 -124.3768536564
2 ^3B2 -124.0962015917
3 ^3B2 -123.9623842913
1 ^1A2 -124.0423031325
2 ^1A2 -124.0416974004
3 ^1A2 -123.8840856237
1 ^3A2 -124.0555092881
2 ^3A2 -124.0430996419
3 ^3A2 -123.8986661285
Total SCF energy: -124.1555249935
Total RSTAR energy: -124.5109820237
Total CCSD energy: -124.5183643799
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3534742 | 9.61852 | 77578.612 | 95.42 |
| ^1A1 | 2 | 0.4069644 | 11.07407 | 89318.370 | 91.95 |
| ^1A1 | 3 | 0.4396943 | 11.96469 | 96501.741 | 44.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3171635 | 8.63046 | 69609.352 | 99.03 |
| ^3A1 | 2 | 0.3648867 | 9.92907 | 80083.366 | 99.30 |
| ^3A1 | 3 | 0.4437803 | 12.07588 | 97398.523 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2449577 | 6.66564 | 53762.010 | 94.91 |
| ^1B1 | 2 | 0.4302987 | 11.70902 | 94439.637 | 91.53 |
| ^1B1 | 3 | 0.5806030 | 15.79901 | 127427.626 | 88.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1398286 | 3.80493 | 30688.825 | 99.50 |
| ^3B1 | 2 | 0.4180448 | 11.37558 | 91750.221 | 98.96 |
| ^3B1 | 3 | 0.5580209 | 15.18452 | 122471.438 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2449577 | 6.66564 | 53762.010 | 94.91 |
| ^1B2 | 2 | 0.4302987 | 11.70902 | 94439.637 | 91.53 |
| ^1B2 | 3 | 0.5806030 | 15.79901 | 127427.626 | 88.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1398286 | 3.80493 | 30688.825 | 99.50 |
| ^3B2 | 2 | 0.4180448 | 11.37558 | 91750.221 | 98.96 |
| ^3B2 | 3 | 0.5580209 | 15.18452 | 122471.438 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4396950 | 11.96471 | 96501.906 | 34.50 |
| ^1A2 | 2 | 0.4752121 | 12.93118 | 104296.989 | 93.91 |
| ^1A2 | 3 | 0.4919174 | 13.38575 | 107963.396 | 68.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4338154 | 11.80472 | 95211.464 | 56.66 |
| ^3A2 | 2 | 0.4603272 | 12.52614 | 101030.148 | 98.12 |
| ^3A2 | 3 | 0.4895931 | 13.32251 | 107453.257 | 88.85 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1648902127
2 ^1A1 -124.1113999395
3 ^1A1 -124.0786700926
1 ^3A1 -124.2012008319
2 ^3A1 -124.1534777108
3 ^3A1 -124.0745840528
1 ^1B1 -124.2734066362
2 ^1B1 -124.0880657266
3 ^1B1 -123.9377613920
1 ^3B1 -124.3785358030
2 ^3B1 -124.1003196088
3 ^3B1 -123.9603434460
1 ^1B2 -124.2734066362
2 ^1B2 -124.0880657266
3 ^1B2 -123.9377613920
1 ^3B2 -124.3785358030
2 ^3B2 -124.1003196088
3 ^3B2 -123.9603434460
1 ^1A2 -124.0786693397
2 ^1A2 -124.0431523256
3 ^1A2 -124.0264469473
1 ^3A2 -124.0845490280
2 ^3A2 -124.0580371520
3 ^3A2 -124.0287713128
Total SCF energy: -124.1555249935
Total RSTAR energy: -124.5183643799
Total CC3 energy: -124.5304240180
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3471563 | 9.44660 | 76192.005 | 94.41 |
| ^1A1 | 2 | 0.4025304 | 10.95341 | 88345.201 | 88.94 |
| ^1A1 | 3 | 0.4131779 | 11.24314 | 90682.077 | 26.37 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3116832 | 8.48133 | 68406.549 | 98.79 |
| ^3A1 | 2 | 0.3632802 | 9.88536 | 79730.787 | 99.17 |
| ^3A1 | 3 | 0.4418957 | 12.02459 | 96984.897 | 97.37 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2429033 | 6.60974 | 53311.117 | 94.24 |
| ^1B1 | 2 | 0.4266187 | 11.60888 | 93631.976 | 89.86 |
| ^1B1 | 3 | 0.5681152 | 15.45920 | 124686.879 | 72.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1402446 | 3.81625 | 30780.135 | 99.41 |
| ^3B1 | 2 | 0.4147200 | 11.28511 | 91020.526 | 98.73 |
| ^3B1 | 3 | 0.5495174 | 14.95313 | 120605.128 | 93.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2429033 | 6.60974 | 53311.117 | 94.24 |
| ^1B2 | 2 | 0.4266187 | 11.60888 | 93631.976 | 89.86 |
| ^1B2 | 3 | 0.5681152 | 15.45920 | 124686.879 | 72.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1402446 | 3.81625 | 30780.135 | 99.41 |
| ^3B2 | 2 | 0.4147200 | 11.28511 | 91020.526 | 98.73 |
| ^3B2 | 3 | 0.5495174 | 14.95313 | 120605.128 | 93.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4131770 | 11.24312 | 90681.869 | 19.06 |
| ^1A2 | 2 | 0.4700699 | 12.79125 | 103168.411 | 90.83 |
| ^1A2 | 3 | 0.4801327 | 13.06508 | 105376.944 | 79.66 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4017428 | 10.93198 | 88172.345 | 28.34 |
| ^3A2 | 2 | 0.4569412 | 12.43400 | 100287.006 | 97.16 |
| ^3A2 | 3 | 0.4773248 | 12.98867 | 104760.683 | 94.03 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1832676951
2 ^1A1 -124.1278936593
3 ^1A1 -124.1172460712
1 ^3A1 -124.2187408438
2 ^3A1 -124.1671438190
3 ^3A1 -124.0885283083
1 ^1B1 -124.2875206927
2 ^1B1 -124.1038053393
3 ^1B1 -123.9623087915
1 ^3B1 -124.3901794011
2 ^3B1 -124.1157039836
3 ^3B1 -123.9809066156
1 ^1B2 -124.2875206927
2 ^1B2 -124.1038053393
3 ^1B2 -123.9623087915
1 ^3B2 -124.3901794011
2 ^3B2 -124.1157039836
3 ^3B2 -123.9809066156
1 ^1A2 -124.1172470173
2 ^1A2 -124.0603541458
3 ^1A2 -124.0502913275
1 ^3A2 -124.1286812503
2 ^3A2 -124.0734827946
3 ^3A2 -124.0530992227
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 28146.857 2823.338
Date and time (Linux) : Wed Oct 9 16:29:05 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 49 minutes 8 seconds
Total wall time used in DALTON: 47 minutes 4 seconds
Date and time (Linux) : Wed Oct 9 16:29:05 2019
Host name : nazare087.cluster
Reference in New Issue Copy Permalink