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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 16:19:50 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.66038862 Isotope 1
5 : 0.00000000 0.00000000 -1.13961138 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 -1.1396113759
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6603886241
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.323994 0.000000 1.000000 0.000000
IC 6.323994 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79914.53 MHz ( 2.665662 cm-1)
@ Nuclear repulsion energy : 25.000000000000 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 0.24544074 0.62384809 2.08093324
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 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.17 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
-26.387605 -7.741042 -1.790676 -0.779286 -0.359801
-0.126690
Huckel EWMO eigenvalues for symmetry : 2
-0.804821 -0.235079
Huckel EWMO eigenvalues for symmetry : 3
-0.804821 -0.235079
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:19:50 2019
Host name : nazare064.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
-Implicit frozen core calculation
-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 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.575055068 2.95D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.993023
@ MULPOP B 0.22; F -0.22;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.935833755 7.94D-01 -3.61D-01 5 1 1 0
Virial theorem: -V/T = 1.978179
@ MULPOP B -0.19; F 0.19;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.958650446 2.20D-01 -2.28D-02 5 1 1 0
Virial theorem: -V/T = 1.988296
@ MULPOP B -0.28; F 0.28;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.961581903 7.21D-02 -2.93D-03 5 1 1 0
Virial theorem: -V/T = 1.985646
@ MULPOP B -0.25; F 0.25;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.961954627 1.38D-02 -3.73D-04 5 1 1 0
Virial theorem: -V/T = 1.986337
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 6 -123.961983048 2.17D-03 -2.84D-05 5 1 1 0
Virial theorem: -V/T = 1.986261
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 7 -123.961983869 3.51D-04 -8.21D-07 5 1 1 0
Virial theorem: -V/T = 1.986276
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 8 -123.961983884 4.91D-05 -1.48D-08 5 1 1 0
Virial theorem: -V/T = 1.986274
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 9 -123.961983884 6.48D-06 -3.08D-10 5 1 1 0
Virial theorem: -V/T = 1.986274
@ MULPOP B -0.27; F 0.27;
-----------------------------------------------------------------------------
@ 10 -123.961983884 6.99D-07 -2.70D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.961983883924 6.99D-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 -26.44133462 -7.64112916 -1.88323786 -0.97504524 -0.36845433
0.15884555 0.23857307 0.54369261 0.54526054 0.76532289
0.92231574 0.96476417 1.49971732 1.74111129 1.93565038
2.05091129 2.26560511 2.37748149 2.80524357 3.39182937
3.58305054 4.25174030 4.85920364 6.49596003 7.45099155
2 B1 -0.89049334 0.13063224 0.35910698 0.69810349 0.94027351
1.21655725 1.92532349 2.05148212 2.35759487 2.48660378
3.36178911 5.04682269 7.24825303 7.60281919 9.04325395
10.14176434
3 B2 -0.89049334 0.13063224 0.35910698 0.69810349 0.94027351
1.21655725 1.92532349 2.05148212 2.35759487 2.48660378
3.36178911 5.04682269 7.24825303 7.60281919 9.04325395
10.14176434
4 A2 0.54369261 1.74111129 2.05091129 2.80524357 7.45099155
8.98570468
E(LUMO) : 0.13063224 au (symmetry 3)
- E(HOMO) : -0.36845433 au (symmetry 1)
------------------------------------------
gap : 0.49908657 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.390 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.961983883924
@ Nuclear repulsion: 25.000000000000
@ Electronic energy: -148.961983883924
@ Final gradient norm: 0.000000698724
Date and time (Linux) : Wed Oct 9 16:19:50 2019
Host name : nazare064.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 0.0016 0.9969 -0.0568 0.0324 0.0027 0.0122 0.0888
2 B :s 0.0062 0.0055 0.3505 -0.4202 0.7057 -0.0483 0.0057
3 B :s 0.0005 0.0096 -0.0147 0.0068 -0.0414 -0.6628 -0.7376
4 B :s -0.0031 -0.0061 -0.1217 0.1746 0.3018 2.8833 3.4392
5 B :pz 0.0009 0.0377 0.4544 -0.5515 -0.6337 0.2745 0.1912
6 B :pz 0.0033 -0.0232 -0.1723 0.1973 0.1208 -0.5729 0.9539
7 B :pz -0.0003 -0.0128 -0.1595 0.2063 0.1204 1.0008 -1.0885
8 B :dxx -0.0001 -0.0019 -0.0157 0.0145 0.0069 -0.0735 -0.1308
9 B :dyy -0.0001 -0.0019 -0.0157 0.0145 0.0069 -0.0735 -0.1308
10 B :dzz 0.0001 0.0042 0.0289 -0.0266 -0.0192 -0.1073 -0.0609
11 B :dxx 0.0002 0.0005 -0.0168 0.0155 -0.0053 -0.4722 -0.6668
12 B :dyy 0.0002 0.0005 -0.0168 0.0155 -0.0053 -0.4722 -0.6668
13 B :dzz 0.0008 0.0013 0.0062 -0.0118 -0.0306 -0.4072 -0.6424
14 B :fxxz -0.0002 0.0002 0.0023 -0.0050 -0.0011 0.0508 -0.0594
15 B :fyyz -0.0002 0.0002 0.0023 -0.0050 -0.0011 0.0508 -0.0594
16 B :fzzz -0.0001 0.0018 0.0121 -0.0128 -0.0056 0.0529 -0.0493
17 F :s 0.9942 -0.0030 -0.0120 0.0051 -0.0037 -0.0165 -0.0045
18 F :s -0.0182 0.0063 0.9091 0.2728 -0.1415 -0.2358 0.0633
19 F :s 0.0079 -0.0042 -0.0113 0.0116 0.0068 0.0724 -0.0316
20 F :s -0.0061 0.0023 -0.2106 0.2859 -0.0141 -0.6301 -0.1321
21 F :pz -0.0029 -0.0176 -0.2280 0.9698 0.1116 -0.1217 -0.0752
22 F :pz 0.0018 0.0201 0.0737 -0.0924 -0.0262 0.0139 0.1022
23 F :pz 0.0026 0.0046 0.0884 -0.1454 -0.0275 -0.1140 0.2525
27 F :dxx 0.0031 -0.0031 -0.0058 0.0104 0.0072 0.0471 -0.0223
28 F :dyy 0.0031 -0.0031 -0.0058 0.0104 0.0072 0.0471 -0.0223
29 F :dzz 0.0028 -0.0030 0.0060 -0.0051 0.0015 0.0830 -0.0471
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 0.1297 0.0799 0.2567 0.2952 -0.1827 0.0000
2 B :s -0.0000 0.7172 0.8982 1.3896 1.6509 -0.9360 0.0000
3 B :s 0.0000 -0.7199 -2.0768 0.4663 -0.5636 1.1390 0.0000
4 B :s -0.0000 1.3483 3.6666 -1.2247 1.3792 -0.5622 -0.0000
5 B :pz 0.0000 0.2932 -0.0585 0.4417 -1.6872 -2.1135 0.0000
6 B :pz -0.0000 -2.0927 -3.3036 -0.1597 4.8433 4.2672 -0.0000
7 B :pz -0.0000 0.5948 0.1459 -1.0635 0.0799 0.1666 -0.0000
8 B :dxx 0.0234 -0.0600 -0.2437 0.0657 -0.1269 -0.1188 0.1824
9 B :dyy -0.0234 -0.0600 -0.2437 0.0657 -0.1269 -0.1188 -0.1824
10 B :dzz 0.0000 -0.1176 -0.3672 -0.0191 0.0497 0.5065 0.0000
11 B :dxx -0.5092 -0.6932 -1.0054 0.0998 -0.8422 0.4785 -0.1618
12 B :dyy 0.5092 -0.6932 -1.0054 0.0998 -0.8422 0.4785 0.1618
13 B :dzz -0.0000 0.0343 -2.3613 -0.5439 0.0691 0.0576 -0.0000
14 B :fxxz -0.0204 0.1416 0.1507 0.0537 -0.3709 -0.3961 0.3601
15 B :fyyz 0.0204 0.1416 0.1507 0.0537 -0.3709 -0.3961 -0.3601
16 B :fzzz 0.0000 0.1815 0.0663 -0.0362 -0.2815 -0.3658 -0.0000
17 F :s -0.0000 0.0121 0.0013 0.0573 -0.1044 0.0236 -0.0000
18 F :s -0.0000 0.1616 0.2144 -0.1448 -0.5105 0.3430 -0.0000
19 F :s -0.0000 -0.0397 0.0349 -0.4019 -0.3423 0.0759 -0.0000
20 F :s 0.0000 0.0412 3.8434 2.1033 0.1973 -1.1583 0.0000
21 F :pz 0.0000 -0.1872 0.1828 -0.0522 -0.0687 -0.6640 0.0000
22 F :pz 0.0000 -0.2450 -0.2510 -0.8093 0.9105 0.3346 0.0000
23 F :pz 0.0000 -0.0321 -0.4315 2.0627 -1.0299 0.9272 0.0000
24 F :dxx -0.0049 -0.0054 0.0032 -0.0489 -0.0167 0.0049 0.0100
25 F :dyy 0.0049 -0.0054 0.0032 -0.0489 -0.0167 0.0049 -0.0100
26 F :dzz -0.0000 -0.0032 0.0082 -0.0277 -0.0337 0.0078 -0.0000
27 F :dxx -0.0096 -0.0531 -0.0076 -0.2790 -0.2393 0.1450 0.1645
28 F :dyy 0.0096 -0.0531 -0.0076 -0.2790 -0.2393 0.1450 -0.1645
29 F :dzz -0.0000 0.0687 0.0937 -0.3243 -0.4104 -0.2227 -0.0000
30 F :fxxz 0.0012 0.0153 0.0045 0.0495 -0.0518 -0.0132 0.0069
31 F :fyyz -0.0012 0.0153 0.0045 0.0495 -0.0518 -0.0132 -0.0069
32 F :fzzz -0.0000 0.0040 0.0021 0.0545 -0.0325 0.0015 -0.0000
Orbital 15
1 B :s -0.2901
2 B :s -0.2128
3 B :s 4.6974
4 B :s -3.2755
5 B :pz -0.4552
6 B :pz 7.2028
7 B :pz 0.0404
8 B :dxx 0.5728
9 B :dyy 0.5728
10 B :dzz 0.8788
11 B :dxx 1.1815
12 B :dyy 1.1815
13 B :dzz 2.6872
14 B :fxxz -0.3076
15 B :fyyz -0.3076
16 B :fzzz -0.0825
17 F :s 0.1989
18 F :s 0.9180
19 F :s 0.7574
20 F :s -13.2809
21 F :pz 0.0308
22 F :pz 0.8408
23 F :pz 2.2274
24 F :dxx 0.0412
25 F :dyy 0.0412
26 F :dzz 0.0575
27 F :dxx 0.5804
28 F :dyy 0.5804
29 F :dzz 0.5807
30 F :fxxz -0.0259
31 F :fyyz -0.0259
32 F :fzzz -0.0244
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.4217 -0.5331 0.3458 0.0977 -1.3994 -4.1964 0.0000
2 B :px 0.1689 0.5828 1.8506 -1.4978 1.2888 7.3106 -0.0000
3 B :px 0.1329 -0.9208 -1.1043 0.0720 -0.2840 0.7444 -0.0000
4 B :dxz -0.0482 0.0212 0.0460 0.0172 -0.1764 0.2331 -0.0000
5 B :dxz -0.0098 -0.0212 -0.1602 -1.6505 -0.9734 0.7468 -0.0000
6 B :fxxx -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 -0.2040
7 B :fxyy -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 0.6120
8 B :fxzz -0.0134 -0.0419 -0.1125 -0.0288 -0.2606 -0.3105 -0.0000
9 F :px -0.9148 0.3129 -0.2335 0.3108 -0.1726 0.2632 -0.0000
10 F :px 0.0059 -0.0634 0.0031 0.2594 -0.9391 0.2355 0.0000
11 F :px 0.0484 0.1680 -0.2349 1.0770 2.5348 -1.8682 0.0000
12 F :dxz 0.0099 0.0012 -0.0114 0.0130 0.0278 -0.0123 -0.0000
13 F :dxz 0.0258 0.0057 -0.0067 -0.0677 -0.0309 0.2653 -0.0000
14 F :fxxx -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 -0.0012
15 F :fxyy -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 0.0036
16 F :fxzz -0.0065 0.0048 -0.0051 -0.0135 0.0645 -0.0462 0.0000
Orbital 8 9 10 11
1 B :px -0.5365 0.2036 -0.1270 1.7962
2 B :px 0.3641 -2.5544 5.0550 -0.4170
3 B :px -0.0439 0.1684 -0.6213 -0.3904
4 B :dxz 0.7508 -0.5725 -0.2447 1.2476
5 B :dxz -1.1325 -0.5196 0.1288 0.6456
6 B :fxxx -0.0353 0.4738 -0.7477 -0.0054
7 B :fxyy -0.0353 0.4738 -0.7477 -0.0054
8 B :fxzz -0.5573 -0.5902 -0.9862 0.6249
9 F :px -0.3735 -0.0631 0.1825 -1.6275
10 F :px 0.3316 1.3665 0.3335 1.7362
11 F :px 1.4013 0.7128 -0.3282 -1.4952
12 F :dxz -0.0070 0.0398 0.0045 -0.0094
13 F :dxz -0.4123 0.0048 0.1357 1.4740
14 F :fxxx -0.0185 -0.0684 -0.0065 -0.1563
15 F :fxyy -0.0185 -0.0684 -0.0065 -0.1563
16 F :fxzz -0.0236 -0.0358 -0.0013 -0.1817
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.4217 -0.5331 0.3458 0.0977 -1.3994 -4.1964 -0.0000
2 B :py 0.1689 0.5828 1.8506 -1.4978 1.2888 7.3106 0.0000
3 B :py 0.1329 -0.9208 -1.1043 0.0720 -0.2840 0.7444 0.0000
4 B :dyz -0.0482 0.0212 0.0460 0.0172 -0.1764 0.2331 0.0000
5 B :dyz -0.0098 -0.0212 -0.1602 -1.6505 -0.9734 0.7468 -0.0000
6 B :fxxy -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 0.6120
7 B :fyyy -0.0023 -0.0475 -0.1117 0.0759 -0.1432 -0.4827 -0.2040
8 B :fyzz -0.0134 -0.0419 -0.1125 -0.0288 -0.2606 -0.3105 -0.0000
9 F :py -0.9148 0.3129 -0.2335 0.3108 -0.1726 0.2632 -0.0000
10 F :py 0.0059 -0.0634 0.0031 0.2594 -0.9391 0.2355 0.0000
11 F :py 0.0484 0.1680 -0.2349 1.0770 2.5348 -1.8682 -0.0000
12 F :dyz 0.0099 0.0012 -0.0114 0.0130 0.0278 -0.0123 0.0000
13 F :dyz 0.0258 0.0057 -0.0067 -0.0677 -0.0309 0.2653 -0.0000
14 F :fxxy -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 0.0036
15 F :fyyy -0.0002 0.0055 -0.0003 -0.0162 0.0669 -0.0107 -0.0012
16 F :fyzz -0.0065 0.0048 -0.0051 -0.0135 0.0645 -0.0462 0.0000
Orbital 8 9 10 11
1 B :py -0.5365 0.2036 -0.1270 1.7962
2 B :py 0.3641 -2.5544 5.0550 -0.4170
3 B :py -0.0439 0.1684 -0.6213 -0.3904
4 B :dyz 0.7508 -0.5725 -0.2447 1.2476
5 B :dyz -1.1325 -0.5196 0.1288 0.6456
6 B :fxxy -0.0353 0.4738 -0.7477 -0.0054
7 B :fyyy -0.0353 0.4738 -0.7477 -0.0054
8 B :fyzz -0.5573 -0.5902 -0.9862 0.6249
9 F :py -0.3735 -0.0631 0.1825 -1.6275
10 F :py 0.3316 1.3665 0.3335 1.7362
11 F :py 1.4013 0.7128 -0.3282 -1.4952
12 F :dyz -0.0070 0.0398 0.0045 -0.0094
13 F :dyz -0.4123 0.0048 0.1357 1.4740
14 F :fxxy -0.0185 -0.0684 -0.0065 -0.1563
15 F :fyyy -0.0185 -0.0684 -0.0065 -0.1563
16 F :fyzz -0.0236 -0.0358 -0.0013 -0.1817
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0469 0.3648 1.0699 0.4744 0.2440 0.1439
2 B :dxy 1.0183 -0.3236 -0.5648 0.0537 -0.0641 0.0743
3 B :fxyz 0.0408 0.7201 -0.4491 0.8372 0.2164 0.2481
4 F :dxy 0.0097 0.0200 -0.0028 0.0113 -0.2146 1.1669
5 F :dxy 0.0191 0.3289 0.1019 -1.2016 -0.0635 -0.7868
6 F :fxyz -0.0025 0.0138 -0.0165 -0.0008 1.0149 0.2448
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 16:19:50 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4413
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6411
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.2728673346129966
Iter. 1: Coupled cluster CC2 energy : -124.2727818479888811
Iter. 2: Coupled cluster CC2 energy : -124.2751163146800053
Iter. 3: Coupled cluster CC2 energy : -124.2755508552248358
Iter. 4: Coupled cluster CC2 energy : -124.2754793734860925
Iter. 5: Coupled cluster CC2 energy : -124.2754780201879612
Iter. 6: Coupled cluster CC2 energy : -124.2754813153088946
Iter. 7: Coupled cluster CC2 energy : -124.2754811070822569
Iter. 8: Coupled cluster CC2 energy : -124.2754810075671656
Iter. 9: Coupled cluster CC2 energy : -124.2754810099290239
CC2 energy converged to within 0.10D-07 is -124.275481009929
Final 2-norm of the CC vector function: 5.71649970D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9619838839
Total MP2 energy: -124.2728673346
Total CC2 energy: -124.2754810099
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3220414626 8.7631939704
2 0.3996614264 10.8753406280
3 0.6070570393 16.5188623324
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.953439547326042
@@ 1 2 -123.875819583517625
@@ 1 3 -123.668423970677324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3650 %
Double Excitation Contribution : 2.6350 %
||T1||/||T2|| : 6.0787
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.075770 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.067236 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.042986 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.037102 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.040578 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.040578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197347
Printed all double excitations greater than 0.032465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9855 %
Double Excitation Contribution : 2.0145 %
||T1||/||T2|| : 6.9743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.975281 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.038326 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.085224 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.033046 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.033046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197975
Printed all double excitations greater than 0.028386
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9717 %
Double Excitation Contribution : 4.0283 %
||T1||/||T2|| : 4.8810
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.977083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.060707 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | -0.042223 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | 0.071312 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.075556 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.064243 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.075556 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.064243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.195930
Printed all double excitations greater than 0.040141
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2910737841 7.9205205732
2 0.3426499102 9.3239783559
3 0.5755962782 15.6627714754
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.984407225806521
@@ 1 2 -123.932831099731189
@@ 1 3 -123.699884731746636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9205 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4688 %
Double Excitation Contribution (+/-): 0.1081 % / 0.4231 %
||T1||/||T2|| : 13.6842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.963107 |
| 1 1 | 4 3 | 58 | | -0.210719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.030076 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.027299 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018357 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014576
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6936 %
Double Excitation Contribution (+/-): 0.0422 % / 0.2641 %
||T1||/||T2|| : 18.0394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.976875 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026197 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.013620 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.014526 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.016128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.199693
Printed all double excitations greater than 0.011070
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4834 %
Double Excitation Contribution (+/-): 0.1103 % / 0.4063 %
||T1||/||T2|| : 13.8767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.944221 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.016079 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.031704 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.199483
Printed all double excitations greater than 0.014375
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2751891428 7.4882774947
2 0.4375642606 11.9067292115
3 0.7054318764 19.1957778225
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.000291867145620
@@ 2 2 -123.837916749336699
@@ 2 3 -123.570049133534823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0519 %
Double Excitation Contribution : 2.9481 %
||T1||/||T2|| : 5.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.965203 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.067736 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.064604 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.041710 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062799 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.041710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3006 %
Double Excitation Contribution : 2.6994 %
||T1||/||T2|| : 6.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.959783 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.060761 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091954 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.037980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197282
Printed all double excitations greater than 0.032860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9426 %
Double Excitation Contribution : 5.0574 %
||T1||/||T2|| : 4.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.890150 |
| 2 1 | 2 2 | 17 | | 0.349099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.075974 |
| 2 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.050656 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | 0.045457 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066692 |
| 1 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.046495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044977
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1782336890 4.8499853900
2 0.3978660940 10.8264871478
3 0.6875825192 18.7100721071
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.097247320947389
@@ 2 2 -123.877614915935595
@@ 2 3 -123.587898490688346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6975 %
Double Excitation Contribution (+/-): 0.0566 % / 0.2459 %
||T1||/||T2|| : 18.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.878527 |
| 2 1 | 2 3 | 32 | | -0.470221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015720 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019177 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.012243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199697
Printed all double excitations greater than 0.010999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5318 %
Double Excitation Contribution (+/-): 0.0714 % / 0.3968 %
||T1||/||T2|| : 14.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.464579 |
| 2 1 | 2 3 | 32 | | 0.875598 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.018272 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014926 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.015592 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023506 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.023428 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.018314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2979 %
Double Excitation Contribution (+/-): 0.5544 % / 1.1476 %
||T1||/||T2|| : 7.5995
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 | 46 | | -0.232527 |
| 2 1 | 1 2 | 16 | | -0.860780 |
| 2 1 | 2 2 | 17 | | 0.398148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029108 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027528 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.031597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026093
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2751891428 7.4882774947
2 0.4375642606 11.9067292115
3 0.7054318764 19.1957778225
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.000291867145620
@@ 3 2 -123.837916749336685
@@ 3 3 -123.570049133534823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0519 %
Double Excitation Contribution : 2.9481 %
||T1||/||T2|| : 5.7376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.965203 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.067736 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.064604 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.041710 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062799 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.041710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.197030
Printed all double excitations greater than 0.034340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3006 %
Double Excitation Contribution : 2.6994 %
||T1||/||T2|| : 6.0037
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.959783 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.060761 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091954 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.037980 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197282
Printed all double excitations greater than 0.032860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1958 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9426 %
Double Excitation Contribution : 5.0574 %
||T1||/||T2|| : 4.3328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.890150 |
| 3 1 | 2 2 | 17 | | 0.349099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066692 |
| 3 1 1 1 | 2 23 3 1 | 32 23 | 1748 | -0.046495 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.075974 |
| 4 1 2 1 | 2 23 1 1 | 47 23 | 1763 | -0.050656 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | 0.045457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194877
Printed all double excitations greater than 0.044977
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1782336890 4.8499853900
2 0.3978660940 10.8264871478
3 0.6875825192 18.7100721071
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.097247320947389
@@ 3 2 -123.877614915935581
@@ 3 3 -123.587898490688360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6975 %
Double Excitation Contribution (+/-): 0.0566 % / 0.2459 %
||T1||/||T2|| : 18.1558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.878527 |
| 3 1 | 2 3 | 32 | | -0.470221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.015720 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.019177 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.012243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199697
Printed all double excitations greater than 0.010999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5318 %
Double Excitation Contribution (+/-): 0.0714 % / 0.3968 %
||T1||/||T2|| : 14.5805
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.464579 |
| 3 1 | 2 3 | 32 | | 0.875598 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.018272 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.014926 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.015592 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023506 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.023428 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.018314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2979 %
Double Excitation Contribution (+/-): 0.5544 % / 1.1476 %
||T1||/||T2|| : 7.5995
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 | 52 | | -0.232527 |
| 3 1 | 1 2 | 16 | | -0.860780 |
| 3 1 | 2 2 | 17 | | 0.398148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.031597 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029108 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026093
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6070571712 16.5188659241
2 0.6501625616 17.6918232620
3 0.6519765246 17.7411837072
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.668423838685996
@@ 4 2 -123.625318448350924
@@ 4 3 -123.623504485312097
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.5189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7438 %
Double Excitation Contribution : 5.2562 %
||T1||/||T2|| : 4.2456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.970812 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.150136 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.063834 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.063835 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | -0.051232 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060312 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.070859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9922
Printed all single excitations greater than 0.194673
Printed all double excitations greater than 0.045853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.6918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8016 %
Double Excitation Contribution : 4.1984 %
||T1||/||T2|| : 4.7769
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 | 34 | | 0.625938 |
| 2 3 | 2 1 | 35 | | -0.280279 |
| 3 2 | 1 1 | 19 | | -0.625830 |
| 3 2 | 2 1 | 20 | | 0.280223 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.044969 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.044978 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.044978 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.044970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.195757
Printed all double excitations greater than 0.040980
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3758 %
Double Excitation Contribution : 4.6242 %
||T1||/||T2|| : 4.5415
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 | 34 | | 0.627138 |
| 2 3 | 2 1 | 35 | | -0.272157 |
| 3 2 | 1 1 | 19 | | 0.627197 |
| 3 2 | 2 1 | 20 | | -0.272175 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.052164 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.046742 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.052159 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.046747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043008
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5808597637 15.8059982022
2 0.6382685256 17.3681700795
3 0.6490745411 17.6622167196
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.694621246228166
@@ 4 2 -123.637212484318013
@@ 4 3 -123.626406468797867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.8060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5869 %
Double Excitation Contribution (+/-): 0.0844 % / 0.3286 %
||T1||/||T2|| : 15.5272
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.954111 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020371 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.020665 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.018692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.012854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7321 %
Double Excitation Contribution (+/-): 0.3288 % / 0.9391 %
||T1||/||T2|| : 8.8244
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 | 34 | | 0.599497 |
| 2 3 | 2 1 | 35 | | -0.285357 |
| 3 2 | 1 1 | 19 | | 0.599360 |
| 3 2 | 2 1 | 20 | | -0.285276 |
| 4 1 | 1 3 | 13 | | -0.285963 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.006864 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.006853 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.006362 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.006773 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.005598 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.005049 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | -0.005506 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.012664 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.009101 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.012660 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.009099 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | 0.005508 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.006365 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.005601 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.006775 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.005052 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | -0.007394 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | 0.007881 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | -0.007017 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | 0.007991 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | 0.005163 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | -0.005289 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | -0.007240 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | 0.008478 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.008407 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.008397 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.020520 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.013028 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.013289 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.006720 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.007198 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.007437 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.007737 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.005264 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | -0.004606 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.008409 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.008399 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | 0.004912 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.017949 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.011749 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.011959 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.011558 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | 0.005952 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.020530 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.013032 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.013290 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.004567 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.004590 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.006370 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.008201 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.004611 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | 0.004910 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.013583 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | 0.007390 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | -0.004929 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.017941 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.004589 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.011746 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.012077 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.011958 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.004566 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.007243 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.007713 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.005104 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.005388 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | 0.004557 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | -0.005909 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.007399 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.005604 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.006421 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.007318 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.005248 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.005399 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | -0.010524 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.007156 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.004638 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.007884 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.005222 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.005088 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.013584 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | 0.007391 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | -0.004931 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.007247 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.007716 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.005106 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | -0.006586 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.006682 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | 0.005898 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.005386 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | 0.004555 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | -0.005906 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.007403 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.005605 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.006422 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.007322 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.005246 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.005396 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | -0.010519 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.007152 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.004637 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.007882 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.005221 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.005088 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.011541 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.011558 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | -0.006099 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | 0.005951 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | 0.004559 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.006367 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.008198 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (+) 8292 | 0.004916 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.004609 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | -0.007397 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | 0.007884 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | -0.007018 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | 0.007991 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | 0.005163 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | -0.005289 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | -0.007240 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | 0.008478 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.006722 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.007200 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.007439 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | 0.007740 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.005266 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | -0.004607 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | 0.006100 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.012078 |
| 3 2 2 2 | 14 2 1 1 | 32 83 | (+) 10052 | -0.004918 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.011541 |
| 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | -0.004561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.198728
Printed all double excitations greater than 0.004504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4510 %
Double Excitation Contribution (+/-): 0.3900 % / 1.1590 %
||T1||/||T2|| : 7.9723
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 | 34 | | 0.634716 |
| 2 3 | 2 1 | 35 | | -0.283448 |
| 3 2 | 1 1 | 19 | | -0.634676 |
| 3 2 | 2 1 | 20 | | 0.283429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.025517 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.025521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.198445
Printed all double excitations greater than 0.024892
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.2754810099290239
Iter. 1: Coupled cluster CCSD energy : -124.2787139636189693
Iter. 2: Coupled cluster CCSD energy : -124.2852222139956950
Iter. 3: Coupled cluster CCSD energy : -124.2850575345016608
Iter. 4: Coupled cluster CCSD energy : -124.2848912510194737
Iter. 5: Coupled cluster CCSD energy : -124.2849170312258309
Iter. 6: Coupled cluster CCSD energy : -124.2849096808034091
Iter. 7: Coupled cluster CCSD energy : -124.2849104846244330
Iter. 8: Coupled cluster CCSD energy : -124.2849106783966562
Iter. 9: Coupled cluster CCSD energy : -124.2849106824057372
CCSD energy converged to within 0.10D-07 is -124.284910682406
Final 2-norm of the CC vector function: 2.74741083D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9619838839
Total RSTAR energy: -124.2754810099
Total CCSD energy: -124.2849106824
+--------------------------------------------+
! 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: 13665
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 0.3220567649 8.7636103678
2 0.3952370610 10.7549475197
3 0.5161644341 14.0455487331
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.962853917479123
@@ 1 2 -123.889673621450001
@@ 1 3 -123.768746248260243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5946 %
Double Excitation Contribution : 4.4054 %
||T1||/||T2|| : 4.6583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.088165 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.088329 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.079526 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.043605 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.051384 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.051384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195545
Printed all double excitations greater than 0.041978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3862 %
Double Excitation Contribution : 4.6138 %
||T1||/||T2|| : 4.5469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.963087 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.059947 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.120228 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.043740 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.060563 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.056392 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.060563 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.056392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9804
Printed all single excitations greater than 0.195332
Printed all double excitations greater than 0.042960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7535 %
Double Excitation Contribution : 60.2465 %
||T1||/||T2|| : 0.8123
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.599856 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.331419 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.416129 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.331419 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.416129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.126101
Printed all double excitations greater than 0.155237
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.2935453311 7.9877747875
2 0.3463235457 9.4239430643
3 0.5770162072 15.7014097090
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.991365351309796
@@ 1 2 -123.938587136658882
@@ 1 3 -123.707894475223938
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1127 %
Double Excitation Contribution (+/-): 0.1220 % / 0.7653 %
||T1||/||T2|| : 10.5690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.964820 |
| 1 1 | 4 3 | 58 | | -0.206452 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.040336 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.037709 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024304 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199111
Printed all double excitations greater than 0.018839
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3870 %
Double Excitation Contribution (+/-): 0.0439 % / 0.5691 %
||T1||/||T2|| : 12.7335
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.978690 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037723 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.024639 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.018635 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.022410 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.020736 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.020736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199386
Printed all double excitations greater than 0.015658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0732 %
Double Excitation Contribution (+/-): 0.1214 % / 0.8053 %
||T1||/||T2|| : 10.3394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.944125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.020093 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.047532 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.033302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019254
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2733479822 7.4381769659
2 0.4341830770 11.8147225262
3 0.6597671422 17.9531771962
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.011562700233611
@@ 2 2 -123.850727605388627
@@ 2 3 -123.625143540179238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7544 %
Double Excitation Contribution : 5.2456 %
||T1||/||T2|| : 4.2501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.953514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.092073 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.087792 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.052194 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095235 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.052194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4415 %
Double Excitation Contribution : 6.5585 %
||T1||/||T2|| : 3.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.941122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074302 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.166857 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.065516 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193330
Printed all double excitations greater than 0.051219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0430 %
Double Excitation Contribution : 79.9570 %
||T1||/||T2|| : 0.5007
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 | 46 | | 0.292771 |
| 2 1 | 3 3 | 33 | | -0.322718 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.630156 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.540055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.089539
Printed all double excitations greater than 0.178837
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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
3 6.93346816D-01 5.73085935D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18194739
2 0.39860382
3 0.69334682
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00573086
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1819469767 4.9510290877
2 0.3985974706 10.8463889179
3 0.6569670154 17.8769818692
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.102963705746319
@@ 2 2 -123.886313211793833
@@ 2 3 -123.627943667011138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4722 %
Double Excitation Contribution (+/-): 0.0599 % / 0.4679 %
||T1||/||T2|| : 13.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.878674 |
| 2 1 | 2 3 | 32 | | -0.467588 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024862 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.027840 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0490 %
Double Excitation Contribution (+/-): 0.0829 % / 0.8682 %
||T1||/||T2|| : 10.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.459071 |
| 2 1 | 2 3 | 32 | | 0.875921 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.024571 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022588 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.022893 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.041040 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.037987 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.032454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5884 %
Double Excitation Contribution (+/-): 0.3752 % / 60.0365 %
||T1||/||T2|| : 0.8095
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 | 46 | | -0.600560 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.580039 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.173167 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.447831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.125839
Printed all double excitations greater than 0.155450
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.2733479822 7.4381769659
2 0.4341830770 11.8147225262
3 0.6597671422 17.9531771962
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.011562700233625
@@ 3 2 -123.850727605388641
@@ 3 3 -123.625143540179238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7544 %
Double Excitation Contribution : 5.2456 %
||T1||/||T2|| : 4.2501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.953514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.092073 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.087792 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052194 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095235 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.052194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194684
Printed all double excitations greater than 0.045806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4415 %
Double Excitation Contribution : 6.5585 %
||T1||/||T2|| : 3.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.941122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.074302 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.166857 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.065516 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.061843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.193330
Printed all double excitations greater than 0.051219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.0430 %
Double Excitation Contribution : 79.9570 %
||T1||/||T2|| : 0.5007
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 | 52 | | 0.292771 |
| 3 1 | 3 3 | 33 | | -0.322718 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.630156 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.540055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9373
Printed all single excitations greater than 0.089539
Printed all double excitations greater than 0.178837
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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
3 6.93346816D-01 5.73085935D-03 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.18194739
2 0.39860382
3 0.69334682
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 0.00573086
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1819469767 4.9510290877
2 0.3985974706 10.8463889179
3 0.6569670154 17.8769818694
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.102963705745694
@@ 3 2 -123.886313211796846
@@ 3 3 -123.627943667003947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4722 %
Double Excitation Contribution (+/-): 0.0599 % / 0.4679 %
||T1||/||T2|| : 13.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.878674 |
| 3 1 | 2 3 | 32 | | -0.467588 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024862 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.027840 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.021974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0490 %
Double Excitation Contribution (+/-): 0.0829 % / 0.8682 %
||T1||/||T2|| : 10.2053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.459071 |
| 3 1 | 2 3 | 32 | | 0.875921 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.024571 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022588 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.022893 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.041040 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.037987 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.032454 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199047
Printed all double excitations greater than 0.019504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8770 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.5884 %
Double Excitation Contribution (+/-): 0.3752 % / 60.0365 %
||T1||/||T2|| : 0.8095
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 | 52 | | -0.600560 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.580039 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.173167 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.447831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.125839
Printed all double excitations greater than 0.155450
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.5161658291 14.0455866917
2 0.6416813051 17.4610365342
3 0.6494056783 17.6712274211
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.768744853303957
@@ 4 2 -123.643229377277549
@@ 4 3 -123.635505004079263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.1707 %
Double Excitation Contribution : 67.8293 %
||T1||/||T2|| : 0.6887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.539622 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.596267 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.374343 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.374343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.113438
Printed all double excitations greater than 0.164717
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5343 %
Double Excitation Contribution : 12.4657 %
||T1||/||T2|| : 2.6499
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 | 34 | | 0.441008 |
| 2 3 | 2 1 | 35 | | -0.189145 |
| 3 2 | 1 1 | 19 | | 0.441008 |
| 3 2 | 2 1 | 20 | | -0.189145 |
| 4 1 | 1 3 | 13 | | 0.637906 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.220397 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.102027 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.102027 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.082457 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.095382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.187120
Printed all double excitations greater than 0.070614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.6712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5741 %
Double Excitation Contribution : 7.4259 %
||T1||/||T2|| : 3.5308
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 | 34 | | 0.611733 |
| 2 3 | 2 1 | 35 | | -0.280905 |
| 3 2 | 1 1 | 19 | | -0.611733 |
| 3 2 | 2 1 | 20 | | 0.280905 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.110351 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.110351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.192431
Printed all double excitations greater than 0.054501
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.5317981267 14.4709631484
2 0.5811695869 15.8144289214
3 0.6356327616 17.2964472920
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.753112555682435
@@ 4 2 -123.703741095464693
@@ 4 3 -123.649277920818278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2243 %
Double Excitation Contribution (+/-): 0.4443 % / 80.3315 %
||T1||/||T2|| : 0.4878
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 | 34 | | -0.277801 |
| 2 3 | 2 1 | 35 | | 0.133188 |
| 3 2 | 1 1 | 19 | | 0.277801 |
| 3 2 | 2 1 | 20 | | -0.133188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.656625 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.403977 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.403977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.087691
Printed all double excitations greater than 0.179751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0478 %
Double Excitation Contribution (+/-): 0.1039 % / 0.8483 %
||T1||/||T2|| : 10.1990
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.956915 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.023638 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.023638 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.035477 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.036302 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.034876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8430 %
Double Excitation Contribution (+/-): 0.3185 % / 1.8386 %
||T1||/||T2|| : 6.7350
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 | 34 | | 0.598964 |
| 2 3 | 2 1 | 35 | | -0.292131 |
| 3 2 | 1 1 | 19 | | 0.598964 |
| 3 2 | 2 1 | 20 | | -0.292131 |
| 4 1 | 1 3 | 13 | | -0.249838 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.054126 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.054126 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.197831
Printed all double excitations greater than 0.029374
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.2849106824057372
Iter. 1: Coupled cluster CC3 energy : -124.2939669959924771
Iter. 2: Coupled cluster CC3 energy : -124.2939233446420246
Iter. 3: Coupled cluster CC3 energy : -124.2942546932408874
Iter. 4: Coupled cluster CC3 energy : -124.2943134384349548
Iter. 5: Coupled cluster CC3 energy : -124.2943032427039185
Iter. 6: Coupled cluster CC3 energy : -124.2943038137812835
Iter. 7: Coupled cluster CC3 energy : -124.2943040175357368
Iter. 8: Coupled cluster CC3 energy : -124.2943039279597599
Iter. 9: Coupled cluster CC3 energy : -124.2943039352725947
CC3 energy converged to within 0.10D-07 is -124.294303935273
Final 2-norm of the CC vector function: 3.94373950D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.9619838839
Total RSTAR energy: -124.2849106824
Total CC3 energy: -124.2943039353
+--------------------------------------------+
! 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: 13665
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= 0.516164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3186061716 8.6697149472
2 0.3934060923 10.7051243282
3 0.4889105765 13.3039335407
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.975697763667227
@@ 1 2 -123.900897842967851
@@ 1 3 -123.805393358799748
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8454 %
Double Excitation Contribution : 5.1546 %
||T1||/||T2|| : 4.2895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.961224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098294 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.092130 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082302 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.047106 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059856 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194777
Printed all double excitations greater than 0.045408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7661 %
Double Excitation Contribution : 5.2339 %
||T1||/||T2|| : 4.2551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.960814 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062295 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.123363 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.070917 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.060562 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.070917 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.060562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194696
Printed all double excitations greater than 0.045756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.8463 %
Double Excitation Contribution : 71.1537 %
||T1||/||T2|| : 0.6367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.506674 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.366958 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.449933 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.366958 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.449933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.107418
Printed all double excitations greater than 0.168705
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= 0.488911
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318668 8.671395
2 0.393436 10.705937
3 0.489149 13.310421
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= 0.489149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318668 8.671384
2 0.393436 10.705932
3 0.489147 13.310375
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 -123.805156651502216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8526 %
Double Excitation Contribution : 5.1474 %
||T1||/||T2|| : 4.2927
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.961262 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.098175 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.092083 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082297 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.047068 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059790 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7701 %
Double Excitation Contribution : 5.2299 %
||T1||/||T2|| : 4.2568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.960822 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062276 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.123327 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.070878 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.060542 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.070878 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.060542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194700
Printed all double excitations greater than 0.045738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9140 %
Double Excitation Contribution : 71.0860 %
||T1||/||T2|| : 0.6378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.507303 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.366652 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.449804 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.366652 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.449804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.107544
Printed all double excitations greater than 0.168625
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= 0.393436
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318871 8.676926
2 0.393538 10.708715
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= 0.393538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.318871 8.676921
2 0.393538 10.708713
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.900765973303422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8803 %
Double Excitation Contribution : 5.1197 %
||T1||/||T2|| : 4.3049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.961406 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097759 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.091909 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082204 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046952 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059506 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194813
Printed all double excitations greater than 0.045254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7886 %
Double Excitation Contribution : 5.2114 %
||T1||/||T2|| : 4.2648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.960878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062172 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | -0.123190 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.070662 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | 0.060445 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.070662 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | 0.060445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.194719
Printed all double excitations greater than 0.045657
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.318871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319021 8.681011
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.319021
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.319021 8.681006
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.975282842240915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9000 %
Double Excitation Contribution : 5.1000 %
||T1||/||T2|| : 4.3137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.961508 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.097469 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.091789 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.082147 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046868 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.059304 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.059304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045166
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.577016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2903439151 7.9006598255
2 0.3459686608 9.4142861531
3 0.5753577857 15.6562817657
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.003960020221029
@@ 1 2 -123.948335274492948
@@ 1 3 -123.718946149542688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9536 %
Double Excitation Contribution (+/-): 0.1496 % / 0.8968 %
||T1||/||T2|| : 9.7247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965230 |
| 1 1 | 4 3 | 58 | | -0.203760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042782 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039408 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028315 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3009 %
Double Excitation Contribution (+/-): 0.0534 % / 0.6457 %
||T1||/||T2|| : 11.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.980152 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040013 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025074 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019493 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.022377 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022827 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.022827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8891 %
Double Excitation Contribution (+/-): 0.1453 % / 0.9656 %
||T1||/||T2|| : 9.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.948605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.022479 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.051309 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.034514 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.022557 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.022557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021080
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= 0.575358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290346 7.900722
2 0.345969 9.414301
3 0.575359 15.656310
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.718945109667573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9536 %
Double Excitation Contribution (+/-): 0.1496 % / 0.8968 %
||T1||/||T2|| : 9.7247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965229 |
| 1 1 | 4 3 | 58 | | -0.203761 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042782 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039408 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028315 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020458
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3009 %
Double Excitation Contribution (+/-): 0.0534 % / 0.6457 %
||T1||/||T2|| : 11.9177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.980151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.040013 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025074 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019493 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.022377 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022827 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.022827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199300
Printed all double excitations greater than 0.016723
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8891 %
Double Excitation Contribution (+/-): 0.1453 % / 0.9656 %
||T1||/||T2|| : 9.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | 0.948605 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.022479 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.051309 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.034514 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.022557 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.022557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198886
Printed all double excitations greater than 0.021080
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= 0.345969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290806 7.913225
2 0.346120 9.418414
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= 0.346120
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290805 7.913220
2 0.346120 9.418413
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 -123.948183613821669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9659 %
Double Excitation Contribution (+/-): 0.1477 % / 0.8864 %
||T1||/||T2|| : 9.7830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965181 |
| 1 1 | 4 3 | 58 | | -0.204006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042529 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039285 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.028015 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.028015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3071 %
Double Excitation Contribution (+/-): 0.0527 % / 0.6402 %
||T1||/||T2|| : 11.9713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.980015 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.039817 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.025046 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019426 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | 0.022370 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.022702 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.022702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016649
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290904 7.915893
Converged root to diff. -0.000098 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.003400224917485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9682 %
Double Excitation Contribution (+/-): 0.1473 % / 0.8845 %
||T1||/||T2|| : 9.7939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.965189 |
| 1 1 | 4 3 | 58 | | -0.204021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.042483 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039253 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027966 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198966
Printed all double excitations greater than 0.020315
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.659767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2710719564 7.3762431533
2 0.4320086667 11.7555538119
3 0.6215751496 16.9139202120
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.023231978902032
@@ 2 2 -123.862295268563059
@@ 2 3 -123.672728785640430
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0808 %
Double Excitation Contribution : 5.9192 %
||T1||/||T2|| : 3.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.950732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102599 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091224 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.054050 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099070 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.054050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2738 %
Double Excitation Contribution : 7.7262 %
||T1||/||T2|| : 3.4559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.935948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086088 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.182969 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.074912 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.064380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192118
Printed all double excitations greater than 0.055592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7953 %
Double Excitation Contribution : 89.2047 %
||T1||/||T2|| : 0.3479
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 | 46 | | 0.194248 |
| 2 1 | 1 3 | 31 | | 0.075064 |
| 2 1 | 3 3 | 33 | | -0.249231 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.688739 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.563555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.065712
Printed all double excitations greater than 0.188897
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= 0.621575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271142 7.378144
2 0.432074 11.757345
3 0.622139 16.929270
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= 0.622139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271141 7.378119
2 0.432074 11.757321
3 0.622131 16.929048
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.672172844241274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0900 %
Double Excitation Contribution : 5.9100 %
||T1||/||T2|| : 3.9900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.950776 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102430 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091171 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.054021 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099024 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.054021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194000
Printed all double excitations greater than 0.048621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2892 %
Double Excitation Contribution : 7.7108 %
||T1||/||T2|| : 3.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.936024 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.085854 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.182776 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.074866 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.064353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192134
Printed all double excitations greater than 0.055537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8687 %
Double Excitation Contribution : 89.1313 %
||T1||/||T2|| : 0.3492
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 | 46 | | 0.194977 |
| 2 1 | 1 3 | 31 | | 0.075100 |
| 2 1 | 3 3 | 33 | | -0.250061 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.687972 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.563675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.065935
Printed all double excitations greater than 0.188819
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= 0.432074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271461 7.386822
2 0.432374 11.765501
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= 0.432374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271460 7.386810
2 0.432374 11.765490
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.861930119777909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1342 %
Double Excitation Contribution : 5.8658 %
||T1||/||T2|| : 4.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.950992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101686 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.090965 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.053896 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098841 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.053896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3693 %
Double Excitation Contribution : 7.6307 %
||T1||/||T2|| : 3.4792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.936424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084803 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.181691 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.074360 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.064255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192218
Printed all double excitations greater than 0.055247
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271701 7.393368
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271701 7.393359
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.022602975671603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1664 %
Double Excitation Contribution : 5.8336 %
||T1||/||T2|| : 4.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.951158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101140 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.090825 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.053804 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098699 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.053804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194079
Printed all double excitations greater than 0.048306
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.656967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1815285289 4.9396425442
2 0.3970754956 10.8049738708
3 0.6179028923 16.8139930078
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.112775406400957
@@ 2 2 -123.897228439683687
@@ 2 3 -123.676401042938139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3930 %
Double Excitation Contribution (+/-): 0.0694 % / 0.5376 %
||T1||/||T2|| : 12.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.880460 |
| 2 1 | 2 3 | 32 | | -0.463473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027840 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028872 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9072 %
Double Excitation Contribution (+/-): 0.1020 % / 0.9907 %
||T1||/||T2|| : 9.5138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.455569 |
| 2 1 | 2 3 | 32 | | 0.876981 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025440 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022800 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.027164 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045025 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039116 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3090 %
Double Excitation Contribution (+/-): 0.4671 % / 81.2239 %
||T1||/||T2|| : 0.4734
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 | 46 | | -0.403872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.697808 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.187682 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.508269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.085578
Printed all double excitations greater than 0.180766
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= 0.617903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181574 4.940884
2 0.397128 10.806403
3 0.618500 16.830247
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= 0.618500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181574 4.940870
2 0.397128 10.806391
3 0.618493 16.830040
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.675811335531677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3938 %
Double Excitation Contribution (+/-): 0.0694 % / 0.5368 %
||T1||/||T2|| : 12.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.880442 |
| 2 1 | 2 3 | 32 | | -0.463516 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027797 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028860 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9091 %
Double Excitation Contribution (+/-): 0.1018 % / 0.9892 %
||T1||/||T2|| : 9.5219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.455598 |
| 2 1 | 2 3 | 32 | | 0.876977 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025420 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022795 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.027120 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044977 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039098 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4713 %
Double Excitation Contribution (+/-): 0.4652 % / 81.0635 %
||T1||/||T2|| : 0.4760
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 | 46 | | -0.405658 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.696661 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.187765 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.508245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.085956
Printed all double excitations greater than 0.180587
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= 0.397128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181812 4.947350
2 0.397406 10.813960
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= 0.397406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181812 4.947344
2 0.397406 10.813955
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.896898386159833
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3989 %
Double Excitation Contribution (+/-): 0.0688 % / 0.5322 %
||T1||/||T2|| : 12.8598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.880338 |
| 2 1 | 2 3 | 32 | | -0.463763 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027592 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028767 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9197 %
Double Excitation Contribution (+/-): 0.1004 % / 0.9800 %
||T1||/||T2|| : 9.5689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.455785 |
| 2 1 | 2 3 | 32 | | 0.876940 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025291 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022744 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.026815 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044738 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | 0.039014 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.033640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020788
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182015 4.952880
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182015 4.952877
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 -124.112289047814500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4032 %
Double Excitation Contribution (+/-): 0.0684 % / 0.5284 %
||T1||/||T2|| : 12.9062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.880294 |
| 2 1 | 2 3 | 32 | | -0.463893 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027423 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028691 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015450
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.659767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2710719564 7.3762431533
2 0.4320086667 11.7555538119
3 0.6215751496 16.9139202120
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.023231978902032
@@ 3 2 -123.862295268563045
@@ 3 3 -123.672728785640444
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0808 %
Double Excitation Contribution : 5.9192 %
||T1||/||T2|| : 3.9868
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.950732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102599 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091224 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.054050 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099070 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.054050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.193991
Printed all double excitations greater than 0.048659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2738 %
Double Excitation Contribution : 7.7262 %
||T1||/||T2|| : 3.4559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.935948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086088 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.182969 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.074912 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.064380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192118
Printed all double excitations greater than 0.055592
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7953 %
Double Excitation Contribution : 89.2047 %
||T1||/||T2|| : 0.3479
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 | 52 | | 0.194248 |
| 3 1 | 1 3 | 31 | | 0.075064 |
| 3 1 | 3 3 | 33 | | -0.249231 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.688739 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.563555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.065712
Printed all double excitations greater than 0.188897
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= 0.621575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271142 7.378144
2 0.432074 11.757345
3 0.622139 16.929270
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= 0.622139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271141 7.378119
2 0.432074 11.757321
3 0.622131 16.929048
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.672172844241274
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0900 %
Double Excitation Contribution : 5.9100 %
||T1||/||T2|| : 3.9900
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.950776 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.102430 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.091171 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.054021 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.099024 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.054021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.194000
Printed all double excitations greater than 0.048621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7573 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2892 %
Double Excitation Contribution : 7.7108 %
||T1||/||T2|| : 3.4596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.936024 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.085854 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.182776 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.074866 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.064353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.192134
Printed all double excitations greater than 0.055537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8687 %
Double Excitation Contribution : 89.1313 %
||T1||/||T2|| : 0.3492
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 | 52 | | 0.194977 |
| 3 1 | 1 3 | 31 | | 0.075100 |
| 3 1 | 3 3 | 33 | | -0.250061 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.687972 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.563675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.065935
Printed all double excitations greater than 0.188819
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= 0.432074
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271461 7.386822
2 0.432374 11.765501
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= 0.432374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271460 7.386810
2 0.432374 11.765490
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.861930119777895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1342 %
Double Excitation Contribution : 5.8658 %
||T1||/||T2|| : 4.0060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.950992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101686 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.090965 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.053896 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098841 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.053896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.194046
Printed all double excitations greater than 0.048439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3693 %
Double Excitation Contribution : 7.6307 %
||T1||/||T2|| : 3.4792
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.936424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.084803 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.181691 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.074360 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.064255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192218
Printed all double excitations greater than 0.055247
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271701 7.393368
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271701 7.393359
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.022602975671603
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1664 %
Double Excitation Contribution : 5.8336 %
||T1||/||T2|| : 4.0177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.951158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.101140 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.090825 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.053804 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.098699 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.053804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.194079
Printed all double excitations greater than 0.048306
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.656967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1815285289 4.9396425442
2 0.3970754956 10.8049738708
3 0.6179028923 16.8139930078
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.112775406400957
@@ 3 2 -123.897228439683701
@@ 3 3 -123.676401042938224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3930 %
Double Excitation Contribution (+/-): 0.0694 % / 0.5376 %
||T1||/||T2|| : 12.7960
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.880460 |
| 3 1 | 2 3 | 32 | | -0.463473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027840 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028872 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199392
Printed all double excitations greater than 0.015582
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9072 %
Double Excitation Contribution (+/-): 0.1020 % / 0.9907 %
||T1||/||T2|| : 9.5138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.455569 |
| 3 1 | 2 3 | 32 | | 0.876981 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025440 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022800 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.027164 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045025 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039116 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020907
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.3090 %
Double Excitation Contribution (+/-): 0.4671 % / 81.2239 %
||T1||/||T2|| : 0.4734
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 | 52 | | -0.403872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.697808 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.187682 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.508269 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.085578
Printed all double excitations greater than 0.180766
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= 0.617903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181574 4.940884
2 0.397128 10.806403
3 0.618500 16.830247
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= 0.618500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181574 4.940870
2 0.397128 10.806391
3 0.618493 16.830040
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.675811335531677
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3938 %
Double Excitation Contribution (+/-): 0.0694 % / 0.5368 %
||T1||/||T2|| : 12.8052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.880442 |
| 3 1 | 2 3 | 32 | | -0.463516 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027797 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028860 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199393
Printed all double excitations greater than 0.015571
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9091 %
Double Excitation Contribution (+/-): 0.1018 % / 0.9892 %
||T1||/||T2|| : 9.5219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.455598 |
| 3 1 | 2 3 | 32 | | 0.876977 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025420 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022795 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.027120 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044977 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039098 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020889
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4713 %
Double Excitation Contribution (+/-): 0.4652 % / 81.0635 %
||T1||/||T2|| : 0.4760
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 | 52 | | -0.405658 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.696661 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.187765 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.508245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.085956
Printed all double excitations greater than 0.180587
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= 0.397128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181812 4.947350
2 0.397406 10.813960
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= 0.397406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.181812 4.947344
2 0.397406 10.813955
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.896898386159819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3989 %
Double Excitation Contribution (+/-): 0.0688 % / 0.5322 %
||T1||/||T2|| : 12.8598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.880338 |
| 3 1 | 2 3 | 32 | | -0.463763 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027592 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028767 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9197 %
Double Excitation Contribution (+/-): 0.1004 % / 0.9800 %
||T1||/||T2|| : 9.5689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.455785 |
| 3 1 | 2 3 | 32 | | 0.876940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025291 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.022744 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.026815 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044738 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | 0.039014 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.033640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198917
Printed all double excitations greater than 0.020788
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.181812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182015 4.952880
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.182015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.182015 4.952877
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 -124.112289047814500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4032 %
Double Excitation Contribution (+/-): 0.0684 % / 0.5284 %
||T1||/||T2|| : 12.9062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.880294 |
| 3 1 | 2 3 | 32 | | -0.463893 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027423 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.028691 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.023017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015450
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.649406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4876849232 13.2705818189
2 0.6368198770 17.3287503468
3 0.6452491305 17.5581220007
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.806619012060978
@@ 4 2 -123.657484058228150
@@ 4 3 -123.649054804790865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0801 %
Double Excitation Contribution : 77.9199 %
||T1||/||T2|| : 0.5323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.442980 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.648987 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.396887 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.396887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.093979
Printed all double excitations greater than 0.176545
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1855 %
Double Excitation Contribution : 14.8145 %
||T1||/||T2|| : 2.3979
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 | 34 | | 0.370899 |
| 3 2 | 1 1 | 19 | | 0.370899 |
| 4 1 | 1 3 | 13 | | 0.723870 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.250049 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.093172 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.093172 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.100924 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.109741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.184592
Printed all double excitations greater than 0.076979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7776 %
Double Excitation Contribution : 13.2224 %
||T1||/||T2|| : 2.5618
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 | 34 | | 0.594430 |
| 2 3 | 2 1 | 35 | | -0.267497 |
| 3 2 | 1 1 | 19 | | -0.594430 |
| 3 2 | 2 1 | 20 | | 0.267497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.182541 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.182541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.186309
Printed all double excitations greater than 0.072725
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= 0.645249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487725 13.271671
2 0.636828 17.328972
3 0.645257 17.558349
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.649046450729230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2717 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.0851 %
Double Excitation Contribution : 77.9149 %
||T1||/||T2|| : 0.5324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.443057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.648960 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.396877 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.396877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.093990
Printed all double excitations greater than 0.176539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1820 %
Double Excitation Contribution : 14.8180 %
||T1||/||T2|| : 2.3976
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 | 34 | | 0.370906 |
| 3 2 | 1 1 | 19 | | 0.370906 |
| 4 1 | 1 3 | 13 | | 0.723837 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.250098 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.093202 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.093202 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.100923 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.109740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.184588
Printed all double excitations greater than 0.076988
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7808 %
Double Excitation Contribution : 13.2192 %
||T1||/||T2|| : 2.5622
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 | 34 | | 0.594448 |
| 2 3 | 2 1 | 35 | | -0.267491 |
| 3 2 | 1 1 | 19 | | -0.594448 |
| 3 2 | 2 1 | 20 | | 0.267491 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.182528 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.182528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.186312
Printed all double excitations greater than 0.072716
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= 0.636828
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.487807 13.273897
2 0.636850 17.329575
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.657453736786010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.1028 %
Double Excitation Contribution : 77.8972 %
||T1||/||T2|| : 0.5327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.443268 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.648839 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.396868 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.396868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.094027
Printed all double excitations greater than 0.176519
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.3296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.1791 %
Double Excitation Contribution : 14.8209 %
||T1||/||T2|| : 2.3973
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 | 34 | | 0.370970 |
| 3 2 | 1 1 | 19 | | 0.370970 |
| 4 1 | 1 3 | 13 | | 0.723743 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.250168 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.093279 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.093279 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.100911 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.109735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.184585
Printed all double excitations greater than 0.076996
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.487807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489157 13.310626
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.489157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.489145 13.310313
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.805158934418131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.3103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.4738 %
Double Excitation Contribution : 77.5262 %
||T1||/||T2|| : 0.5384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.447243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.646394 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.396477 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.396477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.094813
Printed all double excitations greater than 0.176098
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.635633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4941615724 13.4468204084
2 0.5796849683 15.7740303944
3 0.6329923949 17.2245992596
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.800142362872151
@@ 4 2 -123.714618966927461
@@ 4 3 -123.661311540373291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6967 %
Double Excitation Contribution (+/-): 0.5784 % / 87.7249 %
||T1||/||T2|| : 0.3640
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 | 34 | | -0.216510 |
| 2 3 | 2 1 | 35 | | 0.103958 |
| 3 2 | 1 1 | 19 | | 0.216510 |
| 3 2 | 2 1 | 20 | | -0.103958 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.690629 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.418441 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.418441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.068401
Printed all double excitations greater than 0.187940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.1310 % / 1.0285 %
||T1||/||T2|| : 9.2328
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.957551 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.029675 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.029675 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038425 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.037463 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6353 %
Double Excitation Contribution (+/-): 0.4377 % / 2.9270 %
||T1||/||T2|| : 5.3592
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 | 34 | | 0.596975 |
| 2 3 | 2 1 | 35 | | -0.287667 |
| 3 2 | 1 1 | 19 | | 0.596975 |
| 3 2 | 2 1 | 20 | | -0.287667 |
| 4 1 | 1 3 | 13 | | -0.246480 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.078542 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.078542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036686
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= 0.632992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494190 13.447591
2 0.579686 15.774071
3 0.632987 17.224462
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.661316586343204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.6967 %
Double Excitation Contribution (+/-): 0.5784 % / 87.7249 %
||T1||/||T2|| : 0.3640
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 | 34 | | -0.216510 |
| 2 3 | 2 1 | 35 | | 0.103958 |
| 3 2 | 1 1 | 19 | | 0.216510 |
| 3 2 | 2 1 | 20 | | -0.103958 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.690629 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.418441 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.418441 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.068401
Printed all double excitations greater than 0.187940
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8405 %
Double Excitation Contribution (+/-): 0.1310 % / 1.0284 %
||T1||/||T2|| : 9.2329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.957541 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.029672 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.029672 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038424 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.037462 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035844 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198837
Printed all double excitations greater than 0.021536
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6353 %
Double Excitation Contribution (+/-): 0.4377 % / 2.9270 %
||T1||/||T2|| : 5.3591
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 | 34 | | 0.596972 |
| 2 3 | 2 1 | 35 | | -0.287665 |
| 3 2 | 1 1 | 19 | | 0.596972 |
| 3 2 | 2 1 | 20 | | -0.287665 |
| 4 1 | 1 3 | 13 | | -0.246498 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.078542 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.078542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.196607
Printed all double excitations greater than 0.036686
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= 0.579686
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.494812 13.464518
2 0.579744 15.775649
Converged root to diff. -0.000058 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.714559477408201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.7580 %
Double Excitation Contribution (+/-): 0.5753 % / 87.6668 %
||T1||/||T2|| : 0.3650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.217055 |
| 2 3 | 2 1 | 35 | | 0.104286 |
| 3 2 | 1 1 | 19 | | 0.217055 |
| 3 2 | 2 1 | 20 | | -0.104286 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.690075 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.418548 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.418548 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.068580
Printed all double excitations greater than 0.187874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8426 %
Double Excitation Contribution (+/-): 0.1306 % / 1.0268 %
||T1||/||T2|| : 9.2413
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.957529 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.029653 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.029653 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038391 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | 0.037448 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021516
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.494812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495756 13.490220
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.495756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.495747 13.489972
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.798556573409485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.4900 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.8616 %
Double Excitation Contribution (+/-): 0.5711 % / 87.5673 %
||T1||/||T2|| : 0.3669
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 | 34 | | -0.217981 |
| 2 3 | 2 1 | 35 | | 0.104818 |
| 3 2 | 1 1 | 19 | | 0.217981 |
| 3 2 | 2 1 | 20 | | -0.104818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.689259 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.418630 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.418630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.068881
Printed all double excitations greater than 0.187764
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.9619838839
Total MP2 energy: -124.2728673346
Total CC2 energy: -124.2754810099
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3220415 | 8.76319 | 70679.931 | 97.36 |
| ^1A1 | 2 | 0.3996614 | 10.87534 | 87715.543 | 97.99 |
| ^1A1 | 3 | 0.6070570 | 16.51886 | 133233.619 | 95.97 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2910738 | 7.92052 | 63883.311 | 99.47 |
| ^3A1 | 2 | 0.3426499 | 9.32398 | 75202.962 | 99.69 |
| ^3A1 | 3 | 0.5755963 | 15.66277 | 126328.780 | 99.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2751891 | 7.48828 | 60397.035 | 97.05 |
| ^1B1 | 2 | 0.4375643 | 11.90673 | 96034.254 | 97.30 |
| ^1B1 | 3 | 0.7054319 | 19.19578 | 154824.400 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1782337 | 4.84999 | 39117.773 | 99.70 |
| ^3B1 | 2 | 0.3978661 | 10.82649 | 87321.514 | 99.53 |
| ^3B1 | 3 | 0.6875825 | 18.71007 | 150906.919 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2751891 | 7.48828 | 60397.035 | 97.05 |
| ^1B2 | 2 | 0.4375643 | 11.90673 | 96034.254 | 97.30 |
| ^1B2 | 3 | 0.7054319 | 19.19578 | 154824.400 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1782337 | 4.84999 | 39117.773 | 99.70 |
| ^3B2 | 2 | 0.3978661 | 10.82649 | 87321.514 | 99.53 |
| ^3B2 | 3 | 0.6875825 | 18.71007 | 150906.919 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6070572 | 16.51887 | 133233.648 | 94.74 |
| ^1A2 | 2 | 0.6501626 | 17.69182 | 142694.187 | 95.80 |
| ^1A2 | 3 | 0.6519765 | 17.74118 | 143092.306 | 95.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5808598 | 15.80600 | 127483.981 | 99.59 |
| ^3A2 | 2 | 0.6382685 | 17.36817 | 140083.748 | 98.73 |
| ^3A2 | 3 | 0.6490745 | 17.66222 | 142455.394 | 98.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9534395473
2 ^1A1 -123.8758195835
3 ^1A1 -123.6684239707
1 ^3A1 -123.9844072258
2 ^3A1 -123.9328310997
3 ^3A1 -123.6998847317
1 ^1B1 -124.0002918671
2 ^1B1 -123.8379167493
3 ^1B1 -123.5700491335
1 ^3B1 -124.0972473209
2 ^3B1 -123.8776149159
3 ^3B1 -123.5878984907
1 ^1B2 -124.0002918671
2 ^1B2 -123.8379167493
3 ^1B2 -123.5700491335
1 ^3B2 -124.0972473209
2 ^3B2 -123.8776149159
3 ^3B2 -123.5878984907
1 ^1A2 -123.6684238387
2 ^1A2 -123.6253184484
3 ^1A2 -123.6235044853
1 ^3A2 -123.6946212462
2 ^3A2 -123.6372124843
3 ^3A2 -123.6264064688
Total SCF energy: -123.9619838839
Total RSTAR energy: -124.2754810099
Total CCSD energy: -124.2849106824
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3220568 | 8.76361 | 70683.289 | 95.59 |
| ^1A1 | 2 | 0.3952371 | 10.75495 | 86744.507 | 95.39 |
| ^1A1 | 3 | 0.5161644 | 14.04555 | 113284.998 | 39.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2935453 | 7.98777 | 64425.753 | 99.11 |
| ^3A1 | 2 | 0.3463235 | 9.42394 | 76009.232 | 99.39 |
| ^3A1 | 3 | 0.5770162 | 15.70141 | 126640.418 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2733480 | 7.43818 | 59992.947 | 94.75 |
| ^1B1 | 2 | 0.4341831 | 11.81472 | 95292.170 | 93.44 |
| ^1B1 | 3 | 0.6597671 | 17.95318 | 144802.149 | 20.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1819470 | 4.95103 | 39932.745 | 99.47 |
| ^3B1 | 2 | 0.3985975 | 10.84639 | 87482.032 | 99.05 |
| ^3B1 | 3 | 0.6569670 | 17.87698 | 144187.592 | 39.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2733480 | 7.43818 | 59992.947 | 94.75 |
| ^1B2 | 2 | 0.4341831 | 11.81472 | 95292.170 | 93.44 |
| ^1B2 | 3 | 0.6597671 | 17.95318 | 144802.149 | 20.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1819470 | 4.95103 | 39932.745 | 99.47 |
| ^3B2 | 2 | 0.3985975 | 10.84639 | 87482.032 | 99.05 |
| ^3B2 | 3 | 0.6569670 | 17.87698 | 144187.592 | 39.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5161658 | 14.04559 | 113285.304 | 32.17 |
| ^1A2 | 2 | 0.6416813 | 17.46104 | 140832.767 | 87.53 |
| ^1A2 | 3 | 0.6494057 | 17.67123 | 142528.071 | 92.57 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5317981 | 14.47096 | 116716.197 | 19.22 |
| ^3A2 | 2 | 0.5811696 | 15.81443 | 127551.980 | 99.05 |
| ^3A2 | 3 | 0.6356328 | 17.29645 | 139505.265 | 97.84 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9628539175
2 ^1A1 -123.8896736215
3 ^1A1 -123.7687462483
1 ^3A1 -123.9913653513
2 ^3A1 -123.9385871367
3 ^3A1 -123.7078944752
1 ^1B1 -124.0115627002
2 ^1B1 -123.8507276054
3 ^1B1 -123.6251435402
1 ^3B1 -124.1029637057
2 ^3B1 -123.8863132118
3 ^3B1 -123.6279436670
1 ^1B2 -124.0115627002
2 ^1B2 -123.8507276054
3 ^1B2 -123.6251435402
1 ^3B2 -124.1029637057
2 ^3B2 -123.8863132118
3 ^3B2 -123.6279436670
1 ^1A2 -123.7687448533
2 ^1A2 -123.6432293773
3 ^1A2 -123.6355050041
1 ^3A2 -123.7531125557
2 ^3A2 -123.7037410955
3 ^3A2 -123.6492779208
Total SCF energy: -123.9619838839
Total RSTAR energy: -124.2849106824
Total CC3 energy: -124.2943039353
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3190211 | 8.68101 | 70017.036 | 94.90 |
| ^1A1 | 2 | 0.3935380 | 10.70871 | 86371.598 | 94.79 |
| ^1A1 | 3 | 0.4891473 | 13.31037 | 107355.419 | 28.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2909037 | 7.91589 | 63845.984 | 98.97 |
| ^3A1 | 2 | 0.3461203 | 9.41841 | 75964.629 | 99.31 |
| ^3A1 | 3 | 0.5753588 | 15.65631 | 126276.665 | 98.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2717010 | 7.39336 | 59631.467 | 94.17 |
| ^1B1 | 2 | 0.4323738 | 11.76549 | 94895.083 | 92.37 |
| ^1B1 | 3 | 0.6221311 | 16.92905 | 136541.991 | 10.87 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1820149 | 4.95288 | 39947.650 | 99.40 |
| ^3B1 | 2 | 0.3974055 | 10.81396 | 87220.436 | 98.92 |
| ^3B1 | 3 | 0.6184926 | 16.83004 | 135743.434 | 18.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2717010 | 7.39336 | 59631.467 | 94.17 |
| ^1B2 | 2 | 0.4323738 | 11.76549 | 94895.083 | 92.37 |
| ^1B2 | 3 | 0.6221311 | 16.92905 | 136541.991 | 10.87 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1820149 | 4.95288 | 39947.650 | 99.40 |
| ^3B2 | 2 | 0.3974055 | 10.81396 | 87220.436 | 98.92 |
| ^3B2 | 3 | 0.6184926 | 16.83004 | 135743.434 | 18.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4891450 | 13.31031 | 107354.918 | 22.47 |
| ^1A2 | 2 | 0.6368502 | 17.32958 | 139772.461 | 85.18 |
| ^1A2 | 3 | 0.6452575 | 17.55835 | 141617.647 | 86.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4957474 | 13.48997 | 108803.968 | 11.86 |
| ^3A2 | 2 | 0.5797445 | 15.77565 | 127239.200 | 98.84 |
| ^3A2 | 3 | 0.6329873 | 17.22446 | 138924.664 | 96.64 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9752828422
2 ^1A1 -123.9007659733
3 ^1A1 -123.8051566515
1 ^3A1 -124.0034002249
2 ^3A1 -123.9481836138
3 ^3A1 -123.7189451097
1 ^1B1 -124.0226029757
2 ^1B1 -123.8619301198
3 ^1B1 -123.6721728442
1 ^3B1 -124.1122890478
2 ^3B1 -123.8968983862
3 ^3B1 -123.6758113355
1 ^1B2 -124.0226029757
2 ^1B2 -123.8619301198
3 ^1B2 -123.6721728442
1 ^3B2 -124.1122890478
2 ^3B2 -123.8968983862
3 ^3B2 -123.6758113355
1 ^1A2 -123.8051589344
2 ^1A2 -123.6574537368
3 ^1A2 -123.6490464507
1 ^3A2 -123.7985565734
2 ^3A2 -123.7145594774
3 ^3A2 -123.6613165863
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11493.552 1196.807
Date and time (Linux) : Wed Oct 9 16:39:47 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 11 minutes 35 seconds
Total wall time used in DALTON: 19 minutes 57 seconds
Date and time (Linux) : Wed Oct 9 16:39:47 2019
Host name : nazare064.cluster
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