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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 16:23:03 2019
Host name : nazare063.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 2.400
*******************************************************************
*********** 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 0.88051817 Isotope 1
5 : 0.00000000 0.00000000 -1.51948183 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 -1.5194818345
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.242656 0.000000 1.000000 0.000000
IC 11.242656 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44951.92 MHz ( 1.499435 cm-1)
@ Nuclear repulsion energy : 18.750000000000 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 0.32725432 0.83179745 2.77457765
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: 0.67 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384734 -7.704324 -1.728805 -0.799965 -0.393984
-0.173288
Huckel EWMO eigenvalues for symmetry : 2
-0.769184 -0.270716
Huckel EWMO eigenvalues for symmetry : 3
-0.769184 -0.270716
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:23:03 2019
Host name : nazare063.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 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.977071020 1.78D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996271
@ MULPOP B 0.47; F -0.47;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.143284554 3.78D-01 -1.66D-01 5 1 1 0
Virial theorem: -V/T = 2.001755
@ MULPOP B 0.13; F -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.154497895 1.34D-01 -1.12D-02 5 1 1 0
Virial theorem: -V/T = 1.999677
@ MULPOP B 0.14; F -0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.155887915 5.96D-02 -1.39D-03 5 1 1 0
Virial theorem: -V/T = 2.001529
@ MULPOP B 0.12; F -0.12;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.156082591 1.49D-02 -1.95D-04 5 1 1 0
Virial theorem: -V/T = 2.000769
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 6 -124.156109129 2.62D-03 -2.65D-05 5 1 1 0
Virial theorem: -V/T = 2.000839
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 7 -124.156109839 2.95D-04 -7.10D-07 5 1 1 0
Virial theorem: -V/T = 2.000852
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 8 -124.156109855 4.79D-05 -1.58D-08 5 1 1 0
Virial theorem: -V/T = 2.000851
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 9 -124.156109855 5.41D-06 -3.99D-10 5 1 1 0
Virial theorem: -V/T = 2.000851
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 10 -124.156109855 8.86D-07 -5.14D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.156109855167 8.86D-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 -26.37723565 -7.71006220 -1.69609482 -0.85106109 -0.40534048
0.16912526 0.22114744 0.51569718 0.53908481 0.75019675
0.79401858 1.02278166 1.15153166 1.76682288 1.86475542
2.03124579 2.03796500 2.44475457 2.55415571 3.00276045
3.23234372 3.62501817 4.67601572 5.79125624 6.86516156
2 B1 -0.74190830 0.08891189 0.31029221 0.66107360 0.98482497
1.18212377 1.90694282 1.91771054 2.17762052 2.44992790
3.25287656 4.26859078 7.31533247 7.54877341 9.07463591
9.48381055
3 B2 -0.74190830 0.08891189 0.31029221 0.66107360 0.98482497
1.18212377 1.90694282 1.91771054 2.17762052 2.44992790
3.25287656 4.26859078 7.31533247 7.54877341 9.07463591
9.48381055
4 A2 0.53908481 1.76682288 2.03124579 2.55415571 7.41247711
8.89283184
E(LUMO) : 0.08891189 au (symmetry 2)
- E(HOMO) : -0.40534048 au (symmetry 1)
------------------------------------------
gap : 0.49425237 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.385 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.156109855167
@ Nuclear repulsion: 18.750000000000
@ Electronic energy: -142.906109855167
@ Final gradient norm: 0.000000886081
Date and time (Linux) : Wed Oct 9 16:23:03 2019
Host name : nazare063.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 0.0009 0.9985 -0.0246 0.0241 0.0040 0.0014 -0.0286
2 B :s 0.0032 -0.0027 0.1746 -0.3945 0.7901 -0.0548 0.2752
3 B :s -0.0000 0.0036 -0.0037 -0.0089 -0.0170 -0.5976 0.8993
4 B :s -0.0016 -0.0038 -0.0516 0.1563 0.1895 2.8838 -3.6903
5 B :pz -0.0006 0.0141 0.2217 -0.3930 -0.5542 0.4158 0.0293
6 B :pz 0.0038 -0.0086 -0.0683 0.1165 0.0497 -0.5476 -0.7978
7 B :pz 0.0004 -0.0046 -0.0751 0.1563 0.1062 0.9584 0.9363
8 B :dxx -0.0001 -0.0002 -0.0086 0.0100 0.0063 -0.0759 0.1340
9 B :dyy -0.0001 -0.0002 -0.0086 0.0100 0.0063 -0.0759 0.1340
10 B :dzz 0.0001 0.0020 0.0155 -0.0222 -0.0155 -0.0936 0.0852
11 B :dxx 0.0001 0.0012 -0.0090 0.0056 -0.0025 -0.4527 0.6930
12 B :dyy 0.0001 0.0012 -0.0090 0.0056 -0.0025 -0.4527 0.6930
13 B :dzz 0.0009 0.0016 0.0050 -0.0105 -0.0259 -0.4285 0.6766
14 B :fxxz -0.0002 -0.0001 -0.0015 0.0000 0.0016 0.0430 0.0569
15 B :fyyz -0.0002 -0.0001 -0.0015 0.0000 0.0016 0.0430 0.0569
16 B :fzzz -0.0001 0.0006 0.0049 -0.0064 -0.0009 0.0430 0.0403
17 F :s 0.9947 0.0006 -0.0063 0.0017 -0.0038 -0.0199 -0.0043
18 F :s -0.0182 0.0045 0.9267 0.2346 -0.1046 -0.2768 -0.0857
19 F :s 0.0069 -0.0014 0.0039 -0.0024 -0.0002 0.0932 0.0374
20 F :s -0.0040 -0.0015 -0.0800 0.1600 -0.0069 -0.7826 -0.1980
21 F :pz -0.0021 -0.0041 -0.1031 0.8641 0.2137 -0.0294 0.1289
22 F :pz 0.0009 0.0066 -0.0035 -0.0104 -0.0017 0.0737 -0.1016
23 F :pz 0.0022 0.0012 0.0324 -0.0676 0.0000 -0.0604 -0.0520
24 F :dxx 0.0014 -0.0003 0.0004 0.0016 0.0006 0.0102 0.0044
25 F :dyy 0.0014 -0.0003 0.0004 0.0016 0.0006 0.0102 0.0044
27 F :dxx 0.0030 -0.0005 0.0032 0.0001 0.0012 0.0712 0.0236
28 F :dyy 0.0030 -0.0005 0.0032 0.0001 0.0012 0.0712 0.0236
29 F :dzz 0.0028 -0.0014 0.0109 -0.0160 -0.0014 0.0722 0.0425
Orbital 8 9 10 11 12 13 14
1 B :s 0.1336 0.0000 -0.0262 -0.4836 -0.0527 0.0226 0.0000
2 B :s 0.4295 0.0000 0.1962 -2.8290 -0.5601 0.3044 0.0000
3 B :s -0.2996 0.0000 -1.5883 0.8318 0.6440 0.1308 -0.0000
4 B :s 1.0650 -0.0000 3.7392 -1.1433 -1.3851 0.2993 -0.0000
5 B :pz -0.1254 -0.0000 -0.3040 -0.6208 1.6970 3.0344 -0.0000
6 B :pz -0.9161 0.0000 -2.8191 0.2198 -3.2903 -3.7094 0.0000
7 B :pz 0.9072 0.0000 0.4275 0.6640 -0.5120 -0.0397 0.0000
8 B :dxx -0.0495 0.0249 -0.2246 0.1005 0.0390 0.0426 -0.1045
9 B :dyy -0.0495 -0.0249 -0.2246 0.1005 0.0390 0.0426 0.1045
10 B :dzz -0.0147 -0.0000 -0.2782 0.1475 0.1000 -0.1226 0.0000
11 B :dxx -0.5077 -0.5113 -0.8786 0.8392 0.6553 -0.0949 0.1048
12 B :dyy -0.5077 0.5113 -0.8786 0.8392 0.6553 -0.0949 -0.1048
13 B :dzz 0.3827 0.0000 -2.1330 0.9234 -0.2476 0.3901 0.0000
14 B :fxxz 0.0585 -0.0124 0.0991 -0.0394 0.2577 0.2971 -0.3934
15 B :fyyz 0.0585 0.0124 0.0991 -0.0394 0.2577 0.2971 0.3934
16 B :fzzz 0.1241 -0.0000 0.0211 -0.0086 0.2099 0.2499 -0.0000
17 F :s 0.0128 0.0000 -0.0737 -0.0012 0.0195 -0.0071 0.0000
18 F :s 0.1456 0.0000 0.1138 0.2306 0.1463 0.0751 0.0000
19 F :s 0.0775 -0.0000 0.1053 0.2365 0.1277 0.5931 0.0000
20 F :s -1.3398 -0.0000 2.8990 -1.3245 0.3638 -3.3585 -0.0000
21 F :pz -0.4019 0.0000 -0.0285 -0.2120 -0.1237 0.5243 -0.0000
22 F :pz 0.0491 -0.0000 0.0578 0.3502 -1.1965 0.0871 0.0000
23 F :pz 0.2288 0.0000 -1.6904 -0.6243 1.3673 -0.2861 0.0000
24 F :dxx 0.0062 -0.0027 0.0201 0.0265 0.0058 0.0530 -0.0014
25 F :dyy 0.0062 0.0027 0.0201 0.0265 0.0058 0.0530 0.0014
26 F :dzz 0.0048 0.0000 0.0094 0.0144 0.0137 0.0507 -0.0000
27 F :dxx 0.0642 -0.0093 0.0365 0.1853 0.0856 0.3932 -0.1973
28 F :dyy 0.0642 0.0093 0.0365 0.1853 0.0856 0.3932 0.1973
29 F :dzz 0.0493 0.0000 0.1270 0.1345 0.1471 0.5728 0.0000
30 F :fxxz 0.0023 0.0004 0.0001 -0.0258 0.0837 0.0072 0.0014
31 F :fyyz 0.0023 -0.0004 0.0001 -0.0258 0.0837 0.0072 -0.0014
32 F :fzzz -0.0025 -0.0000 -0.0111 -0.0228 0.0763 -0.0091 -0.0000
Orbital 15
1 B :s 0.1162
2 B :s 0.0701
3 B :s -2.7983
4 B :s 2.6393
5 B :pz 3.0019
6 B :pz -8.3357
7 B :pz -0.9741
8 B :dxx -0.3486
9 B :dyy -0.3486
10 B :dzz -0.5688
11 B :dxx -0.9088
12 B :dyy -0.9088
13 B :dzz -2.5243
14 B :fxxz 0.1680
15 B :fyyz 0.1680
16 B :fzzz 0.1886
17 F :s -0.3958
18 F :s -1.6546
19 F :s -0.9724
20 F :s 12.1172
21 F :pz 0.1499
22 F :pz -0.0912
23 F :pz -3.4338
24 F :dxx -0.0432
25 F :dyy -0.0432
26 F :dzz -0.0667
27 F :dxx -0.8002
28 F :dyy -0.8002
29 F :dzz -0.7137
30 F :fxxz 0.0275
31 F :fyyz 0.0275
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2380 -0.7118 -0.2806 0.1280 -0.4817 -4.6472 -0.0000
2 B :px 0.0627 0.3657 -1.8204 0.1862 0.4044 7.1916 -0.0000
3 B :px 0.0568 -0.6233 1.3303 0.0538 -0.3782 0.7112 0.0000
4 B :dxz -0.0328 0.0043 -0.0199 -0.0570 -0.0996 -0.0202 0.0000
5 B :dxz -0.0237 -0.0013 0.0644 1.3196 -0.7255 0.3172 -0.0000
6 B :fxxx -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 0.2041
7 B :fxyy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 -0.6122
8 B :fxzz -0.0133 -0.0260 0.1227 0.0288 -0.1476 -0.4980 0.0000
9 F :px -0.9205 0.3099 0.1126 -0.2912 -0.2114 0.0342 0.0000
10 F :px -0.0101 -0.0592 0.0082 -0.1575 -1.2583 0.2184 0.0000
11 F :px 0.0029 0.1467 0.0404 -0.4368 2.1180 -0.6202 -0.0000
12 F :dxz 0.0043 0.0024 0.0050 -0.0117 0.0180 -0.0028 -0.0000
13 F :dxz 0.0188 0.0053 0.0265 0.0254 -0.0005 0.0157 0.0000
14 F :fxxx 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 0.0014
15 F :fxyy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 -0.0041
16 F :fxzz -0.0020 0.0047 -0.0023 0.0106 0.0887 -0.0165 -0.0000
Orbital 8 9 10 11
1 B :px 0.3128 -0.4015 -0.3185 0.1086
2 B :px -0.2237 0.3613 5.5742 -0.0277
3 B :px -0.0149 0.2355 -0.6044 0.1433
4 B :dxz -0.8993 -0.5145 -0.0140 0.7018
5 B :dxz 0.7085 0.7113 0.1830 0.5254
6 B :fxxx 0.0708 -0.1321 -0.8727 -0.0204
7 B :fxyy 0.0708 -0.1321 -0.8727 -0.0204
8 B :fxzz -0.1060 0.7164 -0.7330 0.6726
9 F :px 0.3348 0.0424 0.0591 -0.9162
10 F :px 0.1060 -0.5203 0.0165 1.2079
11 F :px -0.6146 -0.5554 -0.3212 -0.9522
12 F :dxz 0.0151 -0.0269 0.0027 -0.0041
13 F :dxz 0.3720 0.0048 0.0528 1.3273
14 F :fxxx -0.0031 0.0366 0.0010 -0.0954
15 F :fxyy -0.0031 0.0366 0.0010 -0.0954
16 F :fxzz -0.0001 0.0111 0.0043 -0.0926
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2380 -0.7118 -0.2806 0.1280 -0.4817 -4.6472 -0.0000
2 B :py 0.0627 0.3657 -1.8204 0.1862 0.4044 7.1916 0.0000
3 B :py 0.0568 -0.6233 1.3303 0.0538 -0.3782 0.7112 0.0000
4 B :dyz -0.0328 0.0043 -0.0199 -0.0570 -0.0996 -0.0202 -0.0000
5 B :dyz -0.0237 -0.0013 0.0644 1.3196 -0.7255 0.3172 0.0000
6 B :fxxy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 -0.6122
7 B :fyyy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 0.2041
8 B :fyzz -0.0133 -0.0260 0.1227 0.0288 -0.1476 -0.4980 -0.0000
9 F :py -0.9205 0.3099 0.1126 -0.2912 -0.2114 0.0342 -0.0000
10 F :py -0.0101 -0.0592 0.0082 -0.1575 -1.2583 0.2184 0.0000
11 F :py 0.0029 0.1467 0.0404 -0.4368 2.1180 -0.6202 0.0000
12 F :dyz 0.0043 0.0024 0.0050 -0.0117 0.0180 -0.0028 0.0000
13 F :dyz 0.0188 0.0053 0.0265 0.0254 -0.0005 0.0157 -0.0000
14 F :fxxy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 -0.0041
15 F :fyyy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 0.0014
16 F :fyzz -0.0020 0.0047 -0.0023 0.0106 0.0887 -0.0165 0.0000
Orbital 8 9 10 11
1 B :py 0.3128 -0.4015 -0.3185 0.1086
2 B :py -0.2237 0.3613 5.5742 -0.0277
3 B :py -0.0149 0.2355 -0.6044 0.1433
4 B :dyz -0.8993 -0.5145 -0.0140 0.7018
5 B :dyz 0.7085 0.7113 0.1830 0.5254
6 B :fxxy 0.0708 -0.1321 -0.8727 -0.0204
7 B :fyyy 0.0708 -0.1321 -0.8727 -0.0204
8 B :fyzz -0.1060 0.7164 -0.7330 0.6726
9 F :py 0.3348 0.0424 0.0591 -0.9162
10 F :py 0.1060 -0.5203 0.0165 1.2079
11 F :py -0.6146 -0.5554 -0.3212 -0.9522
12 F :dyz 0.0151 -0.0269 0.0027 -0.0041
13 F :dyz 0.3720 0.0048 0.0528 1.3273
14 F :fxxy -0.0031 0.0366 0.0010 -0.0954
15 F :fyyy -0.0031 0.0366 0.0010 -0.0954
16 F :fyzz -0.0001 0.0111 0.0043 -0.0926
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0498 -0.2090 1.1722 -0.1220 0.0784 0.0236
2 B :dxy -1.0226 0.2096 -0.6009 -0.1097 -0.0033 0.0639
3 B :fxyz -0.0247 -0.7867 -0.2020 -0.6708 0.1536 0.1301
4 F :dxy -0.0055 -0.0029 -0.0017 -0.0065 -0.0956 1.1654
5 F :dxy -0.0186 -0.3946 0.0057 0.9960 -0.0111 -0.6411
6 F :fxyz 0.0008 0.0029 -0.0112 0.0065 1.0082 0.1033
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:23:03 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3772
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7101
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 : -124.4810330744827951
Iter. 1: Coupled cluster CC2 energy : -124.4807884296220379
Iter. 2: Coupled cluster CC2 energy : -124.4850051497929257
Iter. 3: Coupled cluster CC2 energy : -124.4865066250638677
Iter. 4: Coupled cluster CC2 energy : -124.4864111136658380
Iter. 5: Coupled cluster CC2 energy : -124.4864105393217386
Iter. 6: Coupled cluster CC2 energy : -124.4864218945865275
Iter. 7: Coupled cluster CC2 energy : -124.4864226309961879
Iter. 8: Coupled cluster CC2 energy : -124.4864223627110249
Iter. 9: Coupled cluster CC2 energy : -124.4864223703150259
CC2 energy converged to within 0.10D-07 is -124.486422370315
Final 2-norm of the CC vector function: 2.27584684D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1561098552
Total MP2 energy: -124.4810330745
Total CC2 energy: -124.4864223703
+--------------------------------------------+
! 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. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3551479129 9.6640663100
2 0.4135515733 11.2533107515
3 0.4389725217 11.9450499447
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.131274457388287
@@ 1 2 -124.072870797021494
@@ 1 3 -124.047449848648910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2248 %
Double Excitation Contribution : 2.7752 %
||T1||/||T2|| : 5.9189
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 | | 0.942301 |
| 1 1 | 2 3 | 56 | | 0.220480 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.065192 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.053782 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.036114 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.041169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.197205
Printed all double excitations greater than 0.033318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3676 %
Double Excitation Contribution : 2.6324 %
||T1||/||T2|| : 6.0818
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 | | -0.215409 |
| 1 1 | 2 3 | 56 | | 0.945664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.041844 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.075577 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.054837 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.054837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.197350
Printed all double excitations greater than 0.032449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4777 %
Double Excitation Contribution : 5.5223 %
||T1||/||T2|| : 4.1362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.647010 |
| 2 2 | 2 1 | 83 | | 0.222554 |
| 3 3 | 1 1 | 97 | | -0.647013 |
| 3 3 | 2 1 | 98 | | -0.222559 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.074677 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.055052 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.074677 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.055053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194399
Printed all double excitations greater than 0.046999
--------------------------
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. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3138697983 8.5408316743
2 0.3615091773 9.8371651179
3 0.4136168095 11.2550859186
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.172552571985179
@@ 1 2 -124.124913193054681
@@ 1 3 -124.072805560828570
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4202 %
Double Excitation Contribution (+/-): 0.1481 % / 0.4317 %
||T1||/||T2|| : 13.0949
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 | | 0.949265 |
| 1 1 | 3 3 | 57 | | -0.287878 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026205 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.024876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199419
Printed all double excitations greater than 0.015229
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6408 %
Double Excitation Contribution (+/-): 0.0714 % / 0.2878 %
||T1||/||T2|| : 16.6554
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 | | 0.981723 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.019898 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.012949 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.014190 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | -0.013456 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.012642 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.012641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.199640
Printed all double excitations greater than 0.011987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2217 %
Double Excitation Contribution (+/-): 0.8692 % / 0.9092 %
||T1||/||T2|| : 7.4319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.649666 |
| 2 2 | 2 1 | 83 | | 0.230498 |
| 3 3 | 1 1 | 97 | | 0.649735 |
| 3 3 | 2 1 | 98 | | 0.230540 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.054252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198214
Printed all double excitations greater than 0.026671
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2407260081 6.5504878957
2 0.4374134116 11.9026244025
3 0.5466159836 14.8741775458
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.245696362217828
@@ 2 2 -124.049008958684482
@@ 2 3 -123.939806386686641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1628 %
Double Excitation Contribution : 2.8372 %
||T1||/||T2|| : 5.8520
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 | | 0.944524 |
| 2 1 | 2 3 | 32 | | 0.244709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053018 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.062535 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045649 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.037564 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7898 %
Double Excitation Contribution : 3.2102 %
||T1||/||T2|| : 5.4909
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 | | -0.255896 |
| 2 1 | 2 3 | 32 | | 0.938075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.059734 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.108022 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.037099 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.040121 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.045067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6840 %
Double Excitation Contribution : 6.3160 %
||T1||/||T2|| : 3.8513
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 | | -0.227970 |
| 2 1 | 1 2 | 16 | | -0.883865 |
| 2 1 | 2 2 | 17 | | -0.279185 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.090623 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.060884 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.081834 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193581
Printed all double excitations greater than 0.050263
*******************************************************************************
--------------------------
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. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1287643284 3.5038556117
2 0.4199325127 11.4269449462
3 0.5215059303 14.1908982361
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.357658041947431
@@ 2 2 -124.066489857582980
@@ 2 3 -123.964916440052676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7013 %
Double Excitation Contribution (+/-): 0.0653 % / 0.2333 %
||T1||/||T2|| : 18.2709
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 | | 0.910245 |
| 2 1 | 2 3 | 32 | | 0.403389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013407 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.013915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199701
Printed all double excitations greater than 0.010930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4598 %
Double Excitation Contribution (+/-): 0.0999 % / 0.4403 %
||T1||/||T2|| : 13.5690
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 | | -0.399318 |
| 2 1 | 2 3 | 32 | | 0.905165 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016164 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024174 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.025136 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.018910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8751 %
Double Excitation Contribution (+/-): 0.6621 % / 1.4627 %
||T1||/||T2|| : 6.7869
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 | | -0.913787 |
| 2 1 | 2 2 | 17 | | -0.349821 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.040221 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.037558 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029154
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2407260081 6.5504878957
2 0.4374134116 11.9026244025
3 0.5466159836 14.8741775458
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.245696362217814
@@ 3 2 -124.049008958684482
@@ 3 3 -123.939806386686641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1628 %
Double Excitation Contribution : 2.8372 %
||T1||/||T2|| : 5.8520
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 | | 0.944524 |
| 3 1 | 2 3 | 32 | | 0.244709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.053018 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.062535 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045649 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.037564 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197142
Printed all double excitations greater than 0.033688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7898 %
Double Excitation Contribution : 3.2102 %
||T1||/||T2|| : 5.4909
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 | | -0.255896 |
| 3 1 | 2 3 | 32 | | 0.938075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.059734 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.108022 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.037099 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.040121 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.045067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.196764
Printed all double excitations greater than 0.035834
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6840 %
Double Excitation Contribution : 6.3160 %
||T1||/||T2|| : 3.8513
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 | | -0.227970 |
| 3 1 | 1 2 | 16 | | -0.883865 |
| 3 1 | 2 2 | 17 | | -0.279185 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.081834 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.090623 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.060884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193581
Printed all double excitations greater than 0.050263
*******************************************************************************
--------------------------
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. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1287643284 3.5038556117
2 0.4199325127 11.4269449462
3 0.5215059303 14.1908982361
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.357658041947417
@@ 3 2 -124.066489857582980
@@ 3 3 -123.964916440052676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7013 %
Double Excitation Contribution (+/-): 0.0653 % / 0.2333 %
||T1||/||T2|| : 18.2709
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 | | 0.910245 |
| 3 1 | 2 3 | 32 | | 0.403389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.013407 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.013915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199701
Printed all double excitations greater than 0.010930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4598 %
Double Excitation Contribution (+/-): 0.0999 % / 0.4403 %
||T1||/||T2|| : 13.5690
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 | | -0.399318 |
| 3 1 | 2 3 | 32 | | 0.905165 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016164 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024174 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.025136 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.018910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199459
Printed all double excitations greater than 0.014700
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8751 %
Double Excitation Contribution (+/-): 0.6621 % / 1.4627 %
||T1||/||T2|| : 6.7869
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 | | -0.913787 |
| 3 1 | 2 2 | 17 | | -0.349821 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041649 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.040221 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.037558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197864
Printed all double excitations greater than 0.029154
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4387102908 11.9379142807
2 0.4389719737 11.9450350345
3 0.6310662185 17.1721853343
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.047712079483063
@@ 4 2 -124.047450396586129
@@ 4 3 -123.855356151786765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8895 %
Double Excitation Contribution : 6.1105 %
||T1||/||T2|| : 3.9199
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 | | 0.644545 |
| 2 3 | 2 1 | 35 | | 0.221940 |
| 3 2 | 1 1 | 19 | | -0.644545 |
| 3 2 | 2 1 | 20 | | -0.221940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.067995 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.067995 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.067995 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.067995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193793
Printed all double excitations greater than 0.049439
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3045 %
Double Excitation Contribution : 6.6955 %
||T1||/||T2|| : 3.7330
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 | | 0.642982 |
| 2 3 | 2 1 | 35 | | 0.221168 |
| 3 2 | 1 1 | 19 | | 0.642982 |
| 3 2 | 2 1 | 20 | | 0.221168 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.077669 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.070753 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077669 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.070753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.193188
Printed all double excitations greater than 0.051751
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1663 %
Double Excitation Contribution : 6.8337 %
||T1||/||T2|| : 3.6923
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 | | 0.962421 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.200967 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.057486 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.057486 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.059263 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.064801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.193045
Printed all double excitations greater than 0.052283
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4269118771 11.6168631120
2 0.4379758348 11.9179287162
3 0.6173714378 16.7995313930
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.059510493198971
@@ 4 2 -124.048446535485965
@@ 4 3 -123.869050932561450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6169 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0498 %
Double Excitation Contribution (+/-): 0.5307 % / 1.4195 %
||T1||/||T2|| : 7.0906
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 | | 0.654689 |
| 2 3 | 2 1 | 35 | | 0.228492 |
| 3 2 | 1 1 | 19 | | 0.654689 |
| 3 2 | 2 1 | 20 | | 0.228492 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.032674 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.029166 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.032674 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.029166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198040
Printed all double excitations greater than 0.027930
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8136 %
Double Excitation Contribution (+/-): 0.5601 % / 1.6263 %
||T1||/||T2|| : 6.6886
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 | | -0.658222 |
| 2 3 | 2 1 | 35 | | -0.225383 |
| 3 2 | 1 1 | 19 | | 0.658222 |
| 3 2 | 2 1 | 20 | | 0.225383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038231 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.031148 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.038231 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.031148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197801
Printed all double excitations greater than 0.029573
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5756 %
Double Excitation Contribution (+/-): 0.0702 % / 0.3541 %
||T1||/||T2|| : 15.3183
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 | | 0.994328 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020915 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.019631 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.019888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9949
Printed all single excitations greater than 0.199575
Printed all double excitations greater than 0.013029
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 : -124.4864223703150259
Iter. 1: Coupled cluster CCSD energy : -124.4835580747971733
Iter. 2: Coupled cluster CCSD energy : -124.4919062028248362
Iter. 3: Coupled cluster CCSD energy : -124.4935706079667312
Iter. 4: Coupled cluster CCSD energy : -124.4931376084333721
Iter. 5: Coupled cluster CCSD energy : -124.4931949031928298
Iter. 6: Coupled cluster CCSD energy : -124.4931657121352657
Iter. 7: Coupled cluster CCSD energy : -124.4931639704715138
Iter. 8: Coupled cluster CCSD energy : -124.4931637424068924
Iter. 9: Coupled cluster CCSD energy : -124.4931637543381271
Iter. 10: Coupled cluster CCSD energy : -124.4931635563215480
Iter. 11: Coupled cluster CCSD energy : -124.4931635675720258
Iter. 12: Coupled cluster CCSD energy : -124.4931635591698722
CCSD energy converged to within 0.10D-07 is -124.493163559170
Final 2-norm of the CC vector function: 3.20305803D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1561098552
Total RSTAR energy: -124.4864223703
Total CCSD energy: -124.4931635592
+--------------------------------------------+
! 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 0.3583783634 9.7519713390
2 0.4083419545 11.1115498139
3 0.4226625238 11.5012323256
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.134785195769609
@@ 1 2 -124.084821604633589
@@ 1 3 -124.070501035394983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3143 %
Double Excitation Contribution : 4.6857 %
||T1||/||T2|| : 4.5102
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 | | 0.934759 |
| 1 1 | 2 3 | 56 | | 0.225111 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.083861 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.063186 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.076946 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.053911 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.045401 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.045401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195258
Printed all double excitations greater than 0.043293
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5531 %
Double Excitation Contribution : 9.4469 %
||T1||/||T2|| : 3.0960
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 | | -0.225861 |
| 1 1 | 2 3 | 56 | | 0.905205 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063393 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.098620 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.067080 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.149577 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.067080 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.149577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.190319
Printed all double excitations greater than 0.061472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.7495 %
Double Excitation Contribution : 43.2505 %
||T1||/||T2|| : 1.1455
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 | | 0.253575 |
| 2 2 | 1 1 | 82 | | 0.468305 |
| 2 2 | 2 1 | 83 | | 0.168294 |
| 3 3 | 1 1 | 97 | | -0.468305 |
| 3 3 | 2 1 | 98 | | -0.168294 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.327737 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.289742 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.327737 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.289742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.150665
Printed all double excitations greater than 0.131530
--------------------------
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 0.3196883872 8.6991635323
2 0.3684477588 10.0259735258
3 0.4180173319 11.3748302256
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.173475171943096
@@ 1 2 -124.124715800377146
@@ 1 3 -124.075146227240381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0151 %
Double Excitation Contribution (+/-): 0.1722 % / 0.8127 %
||T1||/||T2|| : 10.0266
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 | | 0.949215 |
| 1 1 | 3 3 | 57 | | -0.282639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.033707 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.037797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199013
Printed all double excitations greater than 0.019848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2653 %
Double Excitation Contribution (+/-): 0.0702 % / 0.6645 %
||T1||/||T2|| : 11.6234
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 | | 0.979945 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030840 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026448 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019740 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.028869 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.028869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199264
Printed all double excitations greater than 0.017143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1453 %
Double Excitation Contribution (+/-): 0.7319 % / 1.1228 %
||T1||/||T2|| : 7.2744
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.645853 |
| 2 2 | 2 1 | 83 | | 0.235457 |
| 3 3 | 1 1 | 97 | | 0.645913 |
| 3 3 | 2 1 | 98 | | 0.235479 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.039567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.198137
Printed all double excitations greater than 0.027237
*******************************************************************************
--------------------------
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 0.2409865579 6.5575778165
2 0.4342993319 11.8178859821
3 0.5555950193 15.1185095365
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.252177001268009
@@ 2 2 -124.058864227282385
@@ 2 3 -123.937568539826259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7943 %
Double Excitation Contribution : 5.2057 %
||T1||/||T2|| : 4.2673
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 | | 0.931592 |
| 2 1 | 2 3 | 32 | | 0.248002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086405 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105149 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062941 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.050800 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0032 %
Double Excitation Contribution : 8.9968 %
||T1||/||T2|| : 3.1804
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 | | -0.247228 |
| 2 1 | 2 3 | 32 | | 0.908500 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.076216 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.222667 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.075238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7311 %
Double Excitation Contribution : 10.2689 %
||T1||/||T2|| : 2.9560
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 | | -0.348947 |
| 2 1 | 1 2 | 16 | | -0.822134 |
| 2 1 | 2 2 | 17 | | -0.273393 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.133452 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.097049 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.088294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.189453
Printed all double excitations greater than 0.064090
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351307644 3.6770951484
2 0.4239356373 11.5358755077
3 0.5307562270 14.4426116147
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.358032794778623
@@ 2 2 -124.069227921839456
@@ 2 3 -123.962407332169207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.0684 % / 0.4379 %
||T1||/||T2|| : 14.0173
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 | | 0.909369 |
| 2 1 | 2 3 | 32 | | 0.402925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024027 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018212 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9239 %
Double Excitation Contribution (+/-): 0.1136 % / 0.9625 %
||T1||/||T2|| : 9.5878
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 | | -0.397119 |
| 2 1 | 2 3 | 32 | | 0.904166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022282 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.027064 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042472 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038218 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.036374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7427 %
Double Excitation Contribution (+/-): 0.5248 % / 1.7325 %
||T1||/||T2|| : 6.5803
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 | | -0.906642 |
| 2 1 | 2 2 | 17 | | -0.359581 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 1 3 1 | 35 1 | (-) 35 | 0.008987 |
| 2 1 1 1 | 13 1 3 1 | 43 1 | (-) 43 | 0.006593 |
| 2 1 1 1 | 10 2 1 1 | 10 2 | (-) 88 | -0.008267 |
| 2 1 1 1 | 10 2 2 1 | 25 2 | (-) 103 | -0.008330 |
| 2 1 1 1 | 13 22 2 1 | 28 22 | (-) 1666 | -0.008719 |
| 2 1 1 1 | 2 22 3 1 | 32 22 | (+) 1670 | -0.008083 |
| 2 1 1 1 | 2 22 3 1 | 32 22 | (-) 1670 | 0.009993 |
| 2 1 1 1 | 3 22 3 1 | 33 22 | (+) 1671 | -0.009340 |
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.025302 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.023097 |
| 2 1 1 1 | 7 23 1 1 | 7 23 | (-) 1723 | 0.012763 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1724 | -0.013944 |
| 2 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.010389 |
| 2 1 1 1 | 10 23 1 1 | 10 23 | (-) 1726 | -0.013104 |
| 2 1 1 1 | 11 23 1 1 | 11 23 | (-) 1727 | 0.008389 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029621 |
| 2 1 1 1 | 2 23 3 1 | 32 23 | (-) 1748 | -0.012756 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.013764 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.018461 |
| 2 1 1 1 | 4 23 3 1 | 34 23 | (+) 1750 | -0.014940 |
| 2 1 1 1 | 4 23 3 1 | 34 23 | (-) 1750 | 0.016879 |
| 2 1 1 1 | 7 23 3 1 | 37 23 | (+) 1753 | 0.006769 |
| 2 1 1 1 | 7 23 3 1 | 37 23 | (-) 1753 | -0.007550 |
| 2 1 1 1 | 12 24 1 1 | 12 24 | (-) 1806 | -0.008215 |
| 2 1 1 1 | 2 24 2 1 | 17 24 | (-) 1811 | 0.009911 |
| 2 1 1 1 | 7 24 3 1 | 37 24 | (-) 1831 | 0.018450 |
| 2 1 1 1 | 8 24 3 1 | 38 24 | (-) 1832 | -0.015431 |
| 2 1 1 1 | 9 24 3 1 | 39 24 | (-) 1833 | -0.010470 |
| 2 1 1 1 | 10 24 3 1 | 40 24 | (-) 1834 | 0.006720 |
| 2 1 1 1 | 11 24 3 1 | 41 24 | (-) 1835 | -0.011341 |
| 2 1 1 1 | 1 25 1 1 | 1 25 | (+) 1873 | 0.010341 |
| 2 1 1 1 | 1 25 1 1 | 1 25 | (-) 1873 | -0.012782 |
| 2 1 1 1 | 2 25 1 1 | 2 25 | (+) 1874 | 0.006828 |
| 2 1 1 1 | 2 25 1 1 | 2 25 | (-) 1874 | -0.008034 |
| 2 1 1 1 | 3 25 1 1 | 3 25 | (-) 1875 | 0.007463 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | (+) 3358 | 0.025203 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (-) 3359 | 0.012862 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (+) 3360 | -0.024289 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022739 |
| 2 1 1 1 | 7 17 1 2 | 7 44 | (+) 3361 | -0.007483 |
| 2 1 1 1 | 7 17 1 2 | 7 44 | (-) 3361 | -0.020988 |
| 2 1 1 1 | 8 17 1 2 | 8 44 | (+) 3362 | -0.009704 |
| 2 1 1 1 | 9 17 1 2 | 9 44 | (+) 3363 | -0.008502 |
| 2 1 1 1 | 9 17 1 2 | 9 44 | (-) 3363 | -0.007772 |
| 2 1 1 1 | 10 17 1 2 | 10 44 | (+) 3364 | -0.007100 |
| 2 1 1 1 | 11 17 1 2 | 11 44 | (-) 3365 | 0.008115 |
| 2 1 1 1 | 14 17 1 2 | 14 44 | (-) 3368 | -0.007161 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022258 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.008291 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.014499 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.007444 |
| 2 1 1 1 | 7 18 3 2 | 37 45 | (+) 3469 | 0.015039 |
| 2 1 1 1 | 8 18 3 2 | 38 45 | (+) 3470 | -0.007169 |
| 2 1 1 1 | 8 18 3 2 | 38 45 | (-) 3470 | 0.011844 |
| 2 1 1 1 | 9 18 3 2 | 39 45 | (+) 3471 | -0.011832 |
| 2 1 1 1 | 9 18 3 2 | 39 45 | (-) 3471 | -0.009867 |
| 2 1 1 1 | 10 18 3 2 | 40 45 | (-) 3472 | -0.011690 |
| 2 1 1 1 | 11 18 3 2 | 41 45 | (+) 3473 | -0.008114 |
| 2 1 1 1 | 12 18 3 2 | 42 45 | (-) 3474 | -0.006235 |
| 2 1 1 1 | 13 19 2 2 | 28 46 | (-) 3538 | -0.009496 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.008528 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | -0.021048 |
| 1 1 2 1 | 16 22 1 1 | 61 22 | (-) 1699 | -0.014927 |
| 1 1 2 1 | 17 22 1 1 | 62 22 | (-) 1700 | 0.021522 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.024977 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029491 |
| 1 1 2 1 | 2 23 1 1 | 47 23 | (+) 1763 | 0.010644 |
| 1 1 2 1 | 2 23 1 1 | 47 23 | (-) 1763 | -0.011917 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.014234 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.017909 |
| 1 1 2 1 | 4 23 1 1 | 49 23 | (+) 1765 | -0.014128 |
| 1 1 2 1 | 4 23 1 1 | 49 23 | (-) 1765 | 0.017121 |
| 1 1 2 1 | 7 23 1 1 | 52 23 | (-) 1768 | -0.007476 |
| 1 1 2 1 | 19 24 1 1 | 64 24 | (-) 1858 | -0.014446 |
| 1 1 2 1 | 20 24 1 1 | 65 24 | (-) 1859 | -0.009709 |
| 1 1 2 1 | 21 24 1 1 | 66 24 | (-) 1860 | 0.008058 |
| 1 1 2 1 | 27 25 1 1 | 72 25 | (-) 1944 | -0.006410 |
| 1 1 2 1 | 14 1 1 2 | 59 28 | (-) 2165 | -0.007516 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.007060 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | -0.006514 |
| 1 1 2 1 | 15 17 1 2 | 60 44 | (-) 3414 | 0.006981 |
| 1 1 2 1 | 2 18 1 2 | 47 45 | (-) 3479 | -0.006198 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.008698 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.013669 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.028064 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | -0.013525 |
| 4 1 3 1 | 3 17 1 2 | 75 44 | (-) 3429 | 0.006731 |
| 3 3 2 1 | 1 11 1 1 | 19 11 | (-) 9157 | 0.020988 |
| 3 3 2 1 | 2 11 1 1 | 20 11 | (-) 9158 | 0.011690 |
| 3 3 2 1 | 13 14 1 1 | 31 14 | (-) 9313 | -0.007161 |
| 3 3 2 1 | 14 14 1 1 | 32 14 | (-) 9314 | -0.006198 |
| 2 3 3 1 | 7 5 1 2 | 40 20 | (+) 9610 | 0.007483 |
| 2 3 3 1 | 7 5 1 2 | 40 20 | (-) 9610 | -0.012763 |
| 2 3 3 1 | 8 5 1 2 | 41 20 | (-) 9611 | -0.006720 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.022008 |
| 4 1 1 3 | 2 4 3 1 | 14 55 | (-) 11264 | -0.012423 |
| 2 1 3 3 | 10 5 1 1 | 43 56 | (-) 11341 | -0.007742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.006010
*******************************************************************************
--------------------------
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 0.2409865579 6.5575778165
2 0.4342993319 11.8178859821
3 0.5555950193 15.1185095365
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.252177001267995
@@ 3 2 -124.058864227282385
@@ 3 3 -123.937568539826259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7943 %
Double Excitation Contribution : 5.2057 %
||T1||/||T2|| : 4.2673
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 | | 0.931592 |
| 3 1 | 2 3 | 32 | | 0.248002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086405 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105149 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062941 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.050800 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194725
Printed all double excitations greater than 0.045632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0032 %
Double Excitation Contribution : 8.9968 %
||T1||/||T2|| : 3.1804
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 | | -0.247228 |
| 3 1 | 2 3 | 32 | | 0.908500 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.076216 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.222667 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.075238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.190791
Printed all double excitations greater than 0.059989
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1185 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7311 %
Double Excitation Contribution : 10.2689 %
||T1||/||T2|| : 2.9560
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 | | -0.348947 |
| 3 1 | 1 2 | 16 | | -0.822134 |
| 3 1 | 2 2 | 17 | | -0.273393 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.133452 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.097049 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.088294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.189453
Printed all double excitations greater than 0.064090
*******************************************************************************
--------------------------
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
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351307644 3.6770951484
2 0.4239356373 11.5358755077
3 0.5307562270 14.4426116147
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.358032794778623
@@ 3 2 -124.069227921839456
@@ 3 3 -123.962407332169207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4936 %
Double Excitation Contribution (+/-): 0.0684 % / 0.4379 %
||T1||/||T2|| : 14.0173
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 | | 0.909369 |
| 3 1 | 2 3 | 32 | | 0.402925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024027 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018212 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014232
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9239 %
Double Excitation Contribution (+/-): 0.1136 % / 0.9625 %
||T1||/||T2|| : 9.5878
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 | | -0.397119 |
| 3 1 | 2 3 | 32 | | 0.904166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.022282 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.027064 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042472 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038218 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.036374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.198921
Printed all double excitations greater than 0.020747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7427 %
Double Excitation Contribution (+/-): 0.5248 % / 1.7325 %
||T1||/||T2|| : 6.5803
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 | | -0.906642 |
| 3 1 | 2 2 | 17 | | -0.359581 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 1 3 1 | 35 1 | (-) 35 | 0.008987 |
| 3 1 1 1 | 13 1 3 1 | 43 1 | (-) 43 | 0.006593 |
| 3 1 1 1 | 10 2 1 1 | 10 2 | (-) 88 | -0.008330 |
| 3 1 1 1 | 10 2 2 1 | 25 2 | (-) 103 | -0.008267 |
| 3 1 1 1 | 13 22 2 1 | 28 22 | (-) 1666 | -0.008719 |
| 3 1 1 1 | 2 22 3 1 | 32 22 | (+) 1670 | -0.008083 |
| 3 1 1 1 | 2 22 3 1 | 32 22 | (-) 1670 | 0.009993 |
| 3 1 1 1 | 3 22 3 1 | 33 22 | (+) 1671 | -0.009340 |
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.025302 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.023097 |
| 3 1 1 1 | 7 23 1 1 | 7 23 | (-) 1723 | -0.012763 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1724 | -0.013944 |
| 3 1 1 1 | 9 23 1 1 | 9 23 | (-) 1725 | -0.010389 |
| 3 1 1 1 | 10 23 1 1 | 10 23 | (-) 1726 | -0.013104 |
| 3 1 1 1 | 11 23 1 1 | 11 23 | (-) 1727 | 0.008389 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029491 |
| 3 1 1 1 | 2 23 3 1 | 32 23 | (-) 1748 | -0.011917 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.017909 |
| 3 1 1 1 | 4 23 3 1 | 34 23 | (-) 1750 | 0.017121 |
| 3 1 1 1 | 7 23 3 1 | 37 23 | (-) 1753 | -0.007476 |
| 3 1 1 1 | 12 24 1 1 | 12 24 | (-) 1806 | -0.008215 |
| 3 1 1 1 | 2 24 2 1 | 17 24 | (-) 1811 | 0.009911 |
| 3 1 1 1 | 7 24 3 1 | 37 24 | (-) 1831 | 0.018450 |
| 3 1 1 1 | 8 24 3 1 | 38 24 | (-) 1832 | -0.015431 |
| 3 1 1 1 | 9 24 3 1 | 39 24 | (-) 1833 | -0.010470 |
| 3 1 1 1 | 10 24 3 1 | 40 24 | (-) 1834 | -0.006720 |
| 3 1 1 1 | 11 24 3 1 | 41 24 | (-) 1835 | -0.011341 |
| 3 1 1 1 | 1 25 1 1 | 1 25 | (-) 1873 | -0.014446 |
| 3 1 1 1 | 2 25 1 1 | 2 25 | (-) 1874 | -0.009709 |
| 3 1 1 1 | 3 25 1 1 | 3 25 | (-) 1875 | 0.008058 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (+) 3358 | 0.025203 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (-) 3359 | 0.012862 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (+) 3360 | -0.024289 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.022739 |
| 3 1 1 1 | 7 17 1 2 | 7 44 | (+) 3361 | 0.007483 |
| 3 1 1 1 | 7 17 1 2 | 7 44 | (-) 3361 | 0.020988 |
| 3 1 1 1 | 8 17 1 2 | 8 44 | (+) 3362 | -0.009704 |
| 3 1 1 1 | 9 17 1 2 | 9 44 | (+) 3363 | -0.008502 |
| 3 1 1 1 | 9 17 1 2 | 9 44 | (-) 3363 | -0.007772 |
| 3 1 1 1 | 10 17 1 2 | 10 44 | (+) 3364 | -0.007100 |
| 3 1 1 1 | 11 17 1 2 | 11 44 | (-) 3365 | 0.008115 |
| 3 1 1 1 | 14 17 1 2 | 14 44 | (-) 3368 | 0.007161 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022258 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.008291 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.014499 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.007444 |
| 3 1 1 1 | 7 18 3 2 | 37 45 | (+) 3469 | 0.015039 |
| 3 1 1 1 | 8 18 3 2 | 38 45 | (+) 3470 | -0.007169 |
| 3 1 1 1 | 8 18 3 2 | 38 45 | (-) 3470 | 0.011844 |
| 3 1 1 1 | 9 18 3 2 | 39 45 | (+) 3471 | -0.011832 |
| 3 1 1 1 | 9 18 3 2 | 39 45 | (-) 3471 | -0.009867 |
| 3 1 1 1 | 10 18 3 2 | 40 45 | (-) 3472 | 0.011690 |
| 3 1 1 1 | 11 18 3 2 | 41 45 | (+) 3473 | -0.008114 |
| 3 1 1 1 | 12 18 3 2 | 42 45 | (-) 3474 | -0.006235 |
| 3 1 1 1 | 13 19 1 2 | 13 46 | (-) 3523 | -0.009496 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029621 |
| 4 1 2 1 | 2 23 1 1 | 47 23 | (-) 1763 | -0.012756 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.013764 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.018461 |
| 4 1 2 1 | 4 23 1 1 | 49 23 | (+) 1765 | -0.014940 |
| 4 1 2 1 | 4 23 1 1 | 49 23 | (-) 1765 | 0.016879 |
| 4 1 2 1 | 2 18 1 2 | 47 45 | (-) 3479 | 0.006198 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.008528 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | -0.021048 |
| 1 1 3 1 | 10 22 1 1 | 61 22 | (-) 1699 | -0.014927 |
| 1 1 3 1 | 11 22 1 1 | 62 22 | (-) 1700 | 0.021522 |
| 1 1 3 1 | 1 23 1 1 | 52 23 | (+) 1768 | 0.006769 |
| 1 1 3 1 | 1 23 1 1 | 52 23 | (-) 1768 | -0.007550 |
| 1 1 3 1 | 13 24 1 1 | 64 24 | (-) 1858 | -0.012782 |
| 1 1 3 1 | 14 24 1 1 | 65 24 | (-) 1859 | -0.008034 |
| 1 1 3 1 | 15 24 1 1 | 66 24 | (-) 1860 | 0.007463 |
| 1 1 3 1 | 21 25 1 1 | 72 25 | (-) 1944 | -0.006410 |
| 1 1 3 1 | 8 1 1 2 | 59 28 | (-) 2165 | -0.007516 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.028064 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | -0.013525 |
| 1 1 3 1 | 9 17 1 2 | 60 44 | (-) 3414 | 0.006731 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.007060 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | -0.006514 |
| 1 1 3 1 | 24 17 1 2 | 75 44 | (-) 3429 | 0.006981 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.008698 |
| 4 2 1 1 | 4 2 2 3 | 10 32 | (+) 10156 | -0.010341 |
| 4 2 1 1 | 5 2 2 3 | 11 32 | (+) 10157 | -0.006828 |
| 3 2 2 1 | 1 11 1 1 | 19 11 | (-) 9157 | 0.020988 |
| 3 2 2 1 | 2 11 1 1 | 20 11 | (-) 9158 | 0.011690 |
| 3 2 2 1 | 13 14 1 1 | 31 14 | (-) 9313 | -0.007161 |
| 3 2 2 1 | 14 14 1 1 | 32 14 | (-) 9314 | -0.006198 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.024977 |
| 3 2 2 1 | 11 15 1 2 | 29 30 | (+) 10079 | -0.010644 |
| 3 2 2 1 | 12 15 1 2 | 30 30 | (+) 10080 | 0.014234 |
| 3 2 2 1 | 13 15 1 2 | 31 30 | (+) 10081 | 0.014128 |
| 3 2 2 1 | 7 2 1 3 | 25 32 | (-) 10171 | -0.007742 |
| 2 2 3 1 | 7 5 1 2 | 40 20 | (+) 9610 | 0.007483 |
| 2 2 3 1 | 7 5 1 2 | 40 20 | (-) 9610 | -0.012763 |
| 2 2 3 1 | 8 5 1 2 | 41 20 | (-) 9611 | -0.006720 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.013669 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.022008 |
| 2 2 3 1 | 11 15 1 2 | 44 30 | (-) 10094 | -0.012423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197730
Printed all double excitations greater than 0.006010
*******************************************************************************
--------------------------
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 0.4226617604 11.5012115524
2 0.4471332582 12.1671148828
3 0.4692458962 12.7688303708
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.070501798796357
@@ 4 2 -124.046030300937701
@@ 4 3 -124.023917662956933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.4271 %
Double Excitation Contribution : 53.5729 %
||T1||/||T2|| : 0.9309
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 | | 0.423586 |
| 2 3 | 2 1 | 35 | | 0.152205 |
| 3 2 | 1 1 | 19 | | 0.423586 |
| 3 2 | 2 1 | 20 | | 0.152205 |
| 4 1 | 1 3 | 13 | | 0.229353 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.592862 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.262067 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.262067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.136275
Printed all double excitations greater than 0.146387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7098 %
Double Excitation Contribution : 6.2902 %
||T1||/||T2|| : 3.8598
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 | | 0.640889 |
| 2 3 | 2 1 | 35 | | 0.227009 |
| 3 2 | 1 1 | 19 | | -0.640889 |
| 3 2 | 2 1 | 20 | | -0.227009 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.054734 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.054734 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.054734 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.054734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.193608
Printed all double excitations greater than 0.050161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.4176 %
Double Excitation Contribution : 45.5824 %
||T1||/||T2|| : 1.0926
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 | | 0.458774 |
| 2 3 | 2 1 | 35 | | 0.160171 |
| 3 2 | 1 1 | 19 | | 0.458774 |
| 3 2 | 2 1 | 20 | | 0.160171 |
| 4 1 | 1 3 | 13 | | -0.253733 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.544353 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.235010 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.235010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.147537
Printed all double excitations greater than 0.135029
*******************************************************************************
--------------------------
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 0.4161808341 11.3248565777
2 0.4334562137 11.7949435701
3 0.4648566291 12.6493923383
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.076982725063516
@@ 4 2 -124.059707345436877
@@ 4 3 -124.028306930023447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 68.2732 %
Double Excitation Contribution (+/-): 0.7264 % / 31.0004 %
||T1||/||T2|| : 1.4669
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 | | -0.546936 |
| 2 3 | 2 1 | 35 | | -0.195570 |
| 3 2 | 1 1 | 19 | | 0.546936 |
| 3 2 | 2 1 | 20 | | 0.195570 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.449989 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.205458 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.205458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.165255
Printed all double excitations greater than 0.112653
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0161 %
Double Excitation Contribution (+/-): 0.4836 % / 1.5003 %
||T1||/||T2|| : 7.0288
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 | | 0.651185 |
| 2 3 | 2 1 | 35 | | 0.233894 |
| 3 2 | 1 1 | 19 | | 0.651185 |
| 3 2 | 2 1 | 20 | | 0.233894 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.006958 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.006958 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | -0.006797 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.011165 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.014598 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | -0.007311 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | -0.007852 |
| 1 2 3 1 | 8 1 1 1 | 59 1 | (-) 59 | 0.005830 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.005661 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.006182 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.015535 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | 0.008108 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.015535 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | -0.008108 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005661 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.006182 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | 0.006797 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | 0.007311 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.011165 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.014598 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | -0.007852 |
| 3 1 1 2 | 1 20 1 1 | 1 65 | (-) 4993 | 0.005830 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.010405 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.014317 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.007212 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.009390 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | 0.009776 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | -0.011976 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.026628 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.010920 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | -0.016316 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.011269 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.013571 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | -0.005667 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | 0.011740 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | -0.009220 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | 0.006301 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008295 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.006494 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.007212 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.009390 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | 0.009776 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | -0.011976 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.021329 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | 0.009590 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | -0.013250 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.013383 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.026628 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.010920 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | -0.016316 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.006088 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.005777 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.008333 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.006051 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.007040 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.006494 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.018297 |
| 3 1 2 1 | 4 17 1 2 | 22 44 | (-) 8170 | 0.006149 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.021329 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | 0.009590 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | 0.009791 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | -0.013250 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.006088 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.005777 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.009504 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.005824 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.008345 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | -0.007012 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.020710 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.020705 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.021448 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.015790 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.010632 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (+) 9806 | -0.007943 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | 0.011476 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | -0.005749 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.006550 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.008900 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.018297 |
| 3 1 2 1 | 4 25 1 3 | 22 79 | (-) 9850 | 0.006149 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.009504 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.005824 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.007040 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.008345 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | -0.007012 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.020710 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.020705 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.021448 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.015790 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.010632 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (+) 8141 | -0.007943 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | 0.011476 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | -0.005749 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.006550 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.008900 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010966 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.013383 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.008333 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.006051 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.010405 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.014317 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.011269 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.013571 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | -0.005667 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | 0.011740 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | -0.009220 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | 0.006301 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008295 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | -0.009791 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198006
Printed all double excitations greater than 0.005634
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7876 %
Double Excitation Contribution (+/-): 0.5269 % / 15.6855 %
||T1||/||T2|| : 2.2733
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 | | -0.605966 |
| 2 3 | 2 1 | 35 | | -0.212503 |
| 3 2 | 1 1 | 19 | | 0.605966 |
| 3 2 | 2 1 | 20 | | 0.212503 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.311284 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.139904 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.139904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.183071
Printed all double excitations greater than 0.080529
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 : -124.4931635591698722
Iter. 1: Coupled cluster CC3 energy : -124.5051127690490205
Iter. 2: Coupled cluster CC3 energy : -124.5046778459280006
Iter. 3: Coupled cluster CC3 energy : -124.5052179536785815
Iter. 4: Coupled cluster CC3 energy : -124.5053774539321410
Iter. 5: Coupled cluster CC3 energy : -124.5053597235135783
Iter. 6: Coupled cluster CC3 energy : -124.5053576284504118
Iter. 7: Coupled cluster CC3 energy : -124.5053587341844548
Iter. 8: Coupled cluster CC3 energy : -124.5053583186716253
Iter. 9: Coupled cluster CC3 energy : -124.5053583202826530
CC3 energy converged to within 0.10D-07 is -124.505358320283
Final 2-norm of the CC vector function: 1.63429594D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1561098552
Total RSTAR energy: -124.4931635592
Total CC3 energy: -124.5053583203
+--------------------------------------------+
! 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= 0.422663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3512069457 9.5568271374
2 0.4014609298 10.9243076058
3 0.4031784847 10.9710446526
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.154151374553976
@@ 1 2 -124.103897390494097
@@ 1 3 -124.102179835575384
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1762 %
Double Excitation Contribution : 5.8238 %
||T1||/||T2|| : 4.0213
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 | | 0.932745 |
| 1 1 | 2 3 | 56 | | 0.211855 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091614 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.065542 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.078945 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.057447 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052990 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.058128 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052990 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.058128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048265
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.5444 %
Double Excitation Contribution : 65.4556 %
||T1||/||T2|| : 0.7265
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 | | 0.279951 |
| 2 2 | 1 1 | 82 | | 0.338741 |
| 2 2 | 2 1 | 83 | | 0.125144 |
| 3 3 | 1 1 | 97 | | -0.338741 |
| 3 3 | 2 1 | 98 | | -0.125144 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.415644 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.359459 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.415644 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.359459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.117549
Printed all double excitations greater than 0.161809
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7727 %
Double Excitation Contribution : 13.2273 %
||T1||/||T2|| : 2.5613
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 | | -0.191672 |
| 1 1 | 2 3 | 56 | | 0.892094 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.101410 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.103368 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.180123 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.103368 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.180123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.186304
Printed all double excitations greater than 0.072739
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= 0.403178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351303 9.559445
2 0.401644 10.929294
3 0.403237 10.972625
Converged root to diff. -0.000058 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.102121773025303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1860 %
Double Excitation Contribution : 5.8140 %
||T1||/||T2|| : 4.0249
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 | | 0.932747 |
| 1 1 | 2 3 | 56 | | 0.212035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091544 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.065507 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.078933 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.057423 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052883 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.058026 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052883 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.058026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194099
Printed all double excitations greater than 0.048224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6570 %
Double Excitation Contribution : 65.3430 %
||T1||/||T2|| : 0.7283
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 | | 0.279957 |
| 2 2 | 1 1 | 82 | | 0.339467 |
| 2 2 | 2 1 | 83 | | 0.125403 |
| 3 3 | 1 1 | 97 | | -0.339467 |
| 3 3 | 2 1 | 98 | | -0.125403 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.415213 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.359209 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.415213 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.359209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.117740
Printed all double excitations greater than 0.161670
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7873 %
Double Excitation Contribution : 13.2127 %
||T1||/||T2|| : 2.5629
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 | | -0.192037 |
| 1 1 | 2 3 | 56 | | 0.892071 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.101369 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.103274 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.180038 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.103274 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.180038 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.186319
Printed all double excitations greater than 0.072699
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= 0.401644
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351309 9.559606
2 0.401655 10.929581
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.103703588217144
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1860 %
Double Excitation Contribution : 5.8140 %
||T1||/||T2|| : 4.0249
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 | | 0.932747 |
| 1 1 | 2 3 | 56 | | 0.212035 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091544 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.065507 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.078933 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.057423 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052883 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.058026 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052883 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.058026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194099
Printed all double excitations greater than 0.048224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6570 %
Double Excitation Contribution : 65.3430 %
||T1||/||T2|| : 0.7283
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 | | 0.279957 |
| 2 2 | 1 1 | 82 | | 0.339467 |
| 2 2 | 2 1 | 83 | | 0.125403 |
| 3 3 | 1 1 | 97 | | -0.339467 |
| 3 3 | 2 1 | 98 | | -0.125403 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.415213 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.359209 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.415213 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.359209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9712
Printed all single excitations greater than 0.117740
Printed all double excitations greater than 0.161670
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351550 9.566161
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351550
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351549 9.566137
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.153809254206067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2123 %
Double Excitation Contribution : 5.7877 %
||T1||/||T2|| : 4.0346
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 | | 0.932824 |
| 1 1 | 2 3 | 56 | | 0.212190 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.091406 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.065466 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.078918 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.057379 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052533 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.057728 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052533 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.057728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194126
Printed all double excitations greater than 0.048115
--------------------------
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= 0.418017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3133940441 8.5278857432
2 0.3664220587 9.9708514219
3 0.4157257817 11.3124739708
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.191964276180641
@@ 1 2 -124.138936261597209
@@ 1 3 -124.089632538618531
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7432 %
Double Excitation Contribution (+/-): 0.2326 % / 1.0242 %
||T1||/||T2|| : 8.8638
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 | | 0.950364 |
| 1 1 | 3 3 | 57 | | -0.274736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035254 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039352 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023421 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.025192 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023421 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.025192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1181 %
Double Excitation Contribution (+/-): 0.0960 % / 0.7859 %
||T1||/||T2|| : 10.6016
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 | | 0.979576 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032594 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026910 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.020524 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.031008 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.031008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1679 %
Double Excitation Contribution (+/-): 1.2698 % / 1.5623 %
||T1||/||T2|| : 5.8574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.641061 |
| 2 2 | 2 1 | 83 | | 0.238035 |
| 3 3 | 1 1 | 97 | | 0.641109 |
| 3 3 | 2 1 | 98 | | 0.238053 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.060854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197148
Printed all double excitations greater than 0.033658
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= 0.415726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313401 8.528073
2 0.366425 9.970926
3 0.415733 11.312657
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.089625808059779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7432 %
Double Excitation Contribution (+/-): 0.2326 % / 1.0242 %
||T1||/||T2|| : 8.8639
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 | | 0.950364 |
| 1 1 | 3 3 | 57 | | -0.274736 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035254 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039352 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023420 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.025191 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023420 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.025191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198739
Printed all double excitations greater than 0.022421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1181 %
Double Excitation Contribution (+/-): 0.0960 % / 0.7859 %
||T1||/||T2|| : 10.6017
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 | | 0.979577 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032595 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026911 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.020525 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.031007 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.031007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1690 %
Double Excitation Contribution (+/-): 1.2692 % / 1.5618 %
||T1||/||T2|| : 5.8586
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.641066 |
| 2 2 | 2 1 | 83 | | 0.238040 |
| 3 3 | 1 1 | 97 | | 0.641113 |
| 3 3 | 2 1 | 98 | | 0.238058 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.060835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033651
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= 0.366425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313618 8.533989
2 0.366509 9.973214
Converged root to diff. -0.000084 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.138849421047411
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7495 %
Double Excitation Contribution (+/-): 0.2311 % / 1.0194 %
||T1||/||T2|| : 8.8865
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 | | 0.950363 |
| 1 1 | 3 3 | 57 | | -0.274859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035204 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039329 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023283 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.025073 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023283 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.025073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198746
Printed all double excitations greater than 0.022365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1201 %
Double Excitation Contribution (+/-): 0.0955 % / 0.7844 %
||T1||/||T2|| : 10.6134
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 | | 0.979584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032579 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026914 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.020515 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.030988 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.030988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018761
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313836 8.539912
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313835 8.539896
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.191522912162952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7558 %
Double Excitation Contribution (+/-): 0.2297 % / 1.0145 %
||T1||/||T2|| : 8.9093
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 | | 0.950334 |
| 1 1 | 3 3 | 57 | | -0.275059 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035172 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039305 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023135 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.024950 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023135 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.024950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198752
Printed all double excitations greater than 0.022308
*******************************************************************************
--------------------------
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= 0.555595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2382506239 6.4831292650
2 0.4299187157 11.6986833520
3 0.5425584608 14.7637667340
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.267107696391534
@@ 2 2 -124.075439604581192
@@ 2 3 -123.962799859451266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0423 %
Double Excitation Contribution : 5.9577 %
||T1||/||T2|| : 3.9730
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 | | 0.930548 |
| 2 1 | 2 3 | 32 | | 0.238322 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094813 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110518 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064305 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052124 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.193951
Printed all double excitations greater than 0.048817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1198 %
Double Excitation Contribution : 10.8802 %
||T1||/||T2|| : 2.8620
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 | | -0.233799 |
| 2 1 | 2 3 | 32 | | 0.901096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084297 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.244069 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.077898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188807
Printed all double excitations greater than 0.065970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3593 %
Double Excitation Contribution : 21.6407 %
||T1||/||T2|| : 1.9029
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 | | -0.221930 |
| 2 1 | 1 2 | 16 | | -0.794556 |
| 2 1 | 2 2 | 17 | | -0.274680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.164020 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.210589 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.109525 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.113653 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.110994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.177042
Printed all double excitations greater than 0.093039
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= 0.542558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238289 6.484183
2 0.429960 11.699806
3 0.542660 14.766530
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= 0.542660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238289 6.484175
2 0.429960 11.699799
3 0.542659 14.766514
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.962698914145591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0461 %
Double Excitation Contribution : 5.9539 %
||T1||/||T2|| : 3.9744
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 | | 0.930550 |
| 2 1 | 2 3 | 32 | | 0.238375 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094768 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110501 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064300 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052118 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.193955
Printed all double excitations greater than 0.048801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1277 %
Double Excitation Contribution : 10.8723 %
||T1||/||T2|| : 2.8632
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 | | -0.233898 |
| 2 1 | 2 3 | 32 | | 0.901117 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084223 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.244017 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.077892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188815
Printed all double excitations greater than 0.065946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4653 %
Double Excitation Contribution : 21.5347 %
||T1||/||T2|| : 1.9088
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 | | -0.222307 |
| 2 1 | 1 2 | 16 | | -0.795095 |
| 2 1 | 2 2 | 17 | | -0.274785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.163838 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.209657 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.109379 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.113059 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.110519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.177161
Printed all double excitations greater than 0.092811
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= 0.429960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238604 6.492756
2 0.430294 11.708902
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= 0.430294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238604 6.492734
2 0.430293 11.708880
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.075064888228880
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0807 %
Double Excitation Contribution : 5.9193 %
||T1||/||T2|| : 3.9867
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 | | 0.930585 |
| 2 1 | 2 3 | 32 | | 0.238860 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094414 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110333 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064235 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.052064 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2233 %
Double Excitation Contribution : 10.7767 %
||T1||/||T2|| : 2.8774
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 | | -0.234733 |
| 2 1 | 2 3 | 32 | | 0.901447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083841 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.243037 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.077823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.188916
Printed all double excitations greater than 0.065656
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239076 6.505577
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239075 6.505551
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.266283705703657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1325 %
Double Excitation Contribution : 5.8675 %
||T1||/||T2|| : 4.0054
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 | | 0.930657 |
| 2 1 | 2 3 | 32 | | 0.239532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093878 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110089 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.064145 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.051915 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194044
Printed all double excitations greater than 0.048446
*******************************************************************************
--------------------------
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= 0.530756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351024772 3.6763254156
2 0.4199174675 11.4265355453
3 0.5206050120 14.1663830035
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.370255843051893
@@ 2 2 -124.085440852756903
@@ 2 3 -123.984753308269205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3838 %
Double Excitation Contribution (+/-): 0.0861 % / 0.5301 %
||T1||/||T2|| : 12.7001
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 | | 0.911731 |
| 2 1 | 2 3 | 32 | | 0.396619 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026974 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018666 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6523 %
Double Excitation Contribution (+/-): 0.1622 % / 1.1855 %
||T1||/||T2|| : 8.5558
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 | | -0.387538 |
| 2 1 | 2 3 | 32 | | 0.907345 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.036898 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045630 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038910 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.037484 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2683 %
Double Excitation Contribution (+/-): 1.8801 % / 5.8516 %
||T1||/||T2|| : 3.4545
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 | | -0.881457 |
| 2 1 | 2 2 | 17 | | -0.353885 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.088941 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.105047 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.122941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192113
Printed all double excitations greater than 0.055612
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= 0.520605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135116 3.676703
2 0.419937 11.427072
3 0.520697 14.168894
Converged root to diff. -0.000092 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.984661040542761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3840 %
Double Excitation Contribution (+/-): 0.0861 % / 0.5299 %
||T1||/||T2|| : 12.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.911721 |
| 2 1 | 2 3 | 32 | | 0.396644 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026973 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018664 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6525 %
Double Excitation Contribution (+/-): 0.1621 % / 1.1854 %
||T1||/||T2|| : 8.5564
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 | | -0.387592 |
| 2 1 | 2 3 | 32 | | 0.907321 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.036895 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045636 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038913 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.037485 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3864 %
Double Excitation Contribution (+/-): 1.8495 % / 5.7641 %
||T1||/||T2|| : 3.4834
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 | | -0.882009 |
| 2 1 | 2 2 | 17 | | -0.354131 |
+-----------------------------------------------------------------------------+
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.087701 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.103917 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.121317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192236
Printed all double excitations greater than 0.055185
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= 0.419937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135273 3.680959
2 0.420250 11.435582
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= 0.420250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135272 3.680950
2 0.420249 11.435568
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.085108923579725
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3881 %
Double Excitation Contribution (+/-): 0.0854 % / 0.5265 %
||T1||/||T2|| : 12.7445
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 | | 0.911611 |
| 2 1 | 2 3 | 32 | | 0.396930 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026895 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018638 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6669 %
Double Excitation Contribution (+/-): 0.1594 % / 1.1737 %
||T1||/||T2|| : 8.6030
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 | | -0.388197 |
| 2 1 | 2 3 | 32 | | 0.907122 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.036391 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045539 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038892 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.037462 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.023570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023092
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135648 3.691183
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135648 3.691175
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 -124.369710135310839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3981 %
Double Excitation Contribution (+/-): 0.0838 % / 0.5180 %
||T1||/||T2|| : 12.8512
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 | | 0.911355 |
| 2 1 | 2 3 | 32 | | 0.397597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026681 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018583 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015516
*******************************************************************************
--------------------------
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= 0.555595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2382506239 6.4831292650
2 0.4299187157 11.6986833520
3 0.5425584608 14.7637667340
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.267107696391534
@@ 3 2 -124.075439604581220
@@ 3 3 -123.962799859451266
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0423 %
Double Excitation Contribution : 5.9577 %
||T1||/||T2|| : 3.9730
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 | | 0.930548 |
| 3 1 | 2 3 | 32 | | 0.238322 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094813 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110518 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064305 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052124 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.193951
Printed all double excitations greater than 0.048817
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1198 %
Double Excitation Contribution : 10.8802 %
||T1||/||T2|| : 2.8620
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 | | -0.233799 |
| 3 1 | 2 3 | 32 | | 0.901096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084297 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.244069 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.077898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188807
Printed all double excitations greater than 0.065970
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.3593 %
Double Excitation Contribution : 21.6407 %
||T1||/||T2|| : 1.9029
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 | | -0.221930 |
| 3 1 | 1 2 | 16 | | -0.794556 |
| 3 1 | 2 2 | 17 | | -0.274680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.164020 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.113653 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.210589 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.109525 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.110994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9298
Printed all single excitations greater than 0.177042
Printed all double excitations greater than 0.093039
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= 0.542558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238289 6.484183
2 0.429960 11.699806
3 0.542660 14.766530
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= 0.542660
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238289 6.484175
2 0.429960 11.699799
3 0.542659 14.766514
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.962698914145591
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0461 %
Double Excitation Contribution : 5.9539 %
||T1||/||T2|| : 3.9744
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 | | 0.930550 |
| 3 1 | 2 3 | 32 | | 0.238375 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094768 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110501 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064300 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052118 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064300 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.193955
Printed all double excitations greater than 0.048801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1277 %
Double Excitation Contribution : 10.8723 %
||T1||/||T2|| : 2.8632
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 | | -0.233898 |
| 3 1 | 2 3 | 32 | | 0.901117 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.084223 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.244017 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.077892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.188815
Printed all double excitations greater than 0.065946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.4653 %
Double Excitation Contribution : 21.5347 %
||T1||/||T2|| : 1.9088
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 | | -0.222307 |
| 3 1 | 1 2 | 16 | | -0.795095 |
| 3 1 | 2 2 | 17 | | -0.274785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.163838 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.113059 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.209657 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.109379 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.110519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.177161
Printed all double excitations greater than 0.092811
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= 0.429960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238604 6.492756
2 0.430294 11.708902
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= 0.430294
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238604 6.492734
2 0.430293 11.708880
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.075064888228908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0807 %
Double Excitation Contribution : 5.9193 %
||T1||/||T2|| : 3.9867
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 | | 0.930585 |
| 3 1 | 2 3 | 32 | | 0.238860 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094414 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110333 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064235 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.052064 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064235 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193990
Printed all double excitations greater than 0.048659
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2233 %
Double Excitation Contribution : 10.7767 %
||T1||/||T2|| : 2.8774
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 | | -0.234733 |
| 3 1 | 2 3 | 32 | | 0.901447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.083841 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.243037 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.077823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.188916
Printed all double excitations greater than 0.065656
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239076 6.505577
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.239076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.239075 6.505551
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.266283705703643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1325 %
Double Excitation Contribution : 5.8675 %
||T1||/||T2|| : 4.0054
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 | | 0.930657 |
| 3 1 | 2 3 | 32 | | 0.239532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093878 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.110089 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.064145 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.051915 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.064145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194044
Printed all double excitations greater than 0.048446
*******************************************************************************
--------------------------
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= 0.530756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1351024772 3.6763254156
2 0.4199174675 11.4265355453
3 0.5206050120 14.1663830035
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.370255843051879
@@ 3 2 -124.085440852756932
@@ 3 3 -123.984753308269205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3838 %
Double Excitation Contribution (+/-): 0.0861 % / 0.5301 %
||T1||/||T2|| : 12.7001
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 | | 0.911731 |
| 3 1 | 2 3 | 32 | | 0.396619 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026974 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018666 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023882 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015699
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6523 %
Double Excitation Contribution (+/-): 0.1622 % / 1.1855 %
||T1||/||T2|| : 8.5558
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 | | -0.387538 |
| 3 1 | 2 3 | 32 | | 0.907345 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023970 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.036898 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045630 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038910 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.037484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023218
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2683 %
Double Excitation Contribution (+/-): 1.8801 % / 5.8516 %
||T1||/||T2|| : 3.4545
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 | | -0.881457 |
| 3 1 | 2 2 | 17 | | -0.353885 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.105047 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.088941 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.122941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192113
Printed all double excitations greater than 0.055612
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= 0.520605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135116 3.676703
2 0.419937 11.427072
3 0.520697 14.168894
Converged root to diff. -0.000092 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.984661040542747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3840 %
Double Excitation Contribution (+/-): 0.0861 % / 0.5299 %
||T1||/||T2|| : 12.7024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.911721 |
| 3 1 | 2 3 | 32 | | 0.396644 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026973 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018664 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199383
Printed all double excitations greater than 0.015697
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6525 %
Double Excitation Contribution (+/-): 0.1621 % / 1.1854 %
||T1||/||T2|| : 8.5564
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 | | -0.387592 |
| 3 1 | 2 3 | 32 | | 0.907321 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023958 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.036895 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045636 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038913 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.037485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198648
Printed all double excitations greater than 0.023216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3864 %
Double Excitation Contribution (+/-): 1.8495 % / 5.7641 %
||T1||/||T2|| : 3.4834
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 | | -0.882009 |
| 3 1 | 2 2 | 17 | | -0.354131 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.103917 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.087701 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.121317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192236
Printed all double excitations greater than 0.055185
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= 0.419937
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135273 3.680959
2 0.420250 11.435582
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= 0.420250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135272 3.680950
2 0.420249 11.435568
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.085108923579739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3881 %
Double Excitation Contribution (+/-): 0.0854 % / 0.5265 %
||T1||/||T2|| : 12.7445
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 | | 0.911611 |
| 3 1 | 2 3 | 32 | | 0.396930 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026895 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018638 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199387
Printed all double excitations greater than 0.015645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6669 %
Double Excitation Contribution (+/-): 0.1594 % / 1.1737 %
||T1||/||T2|| : 8.6030
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 | | -0.388197 |
| 3 1 | 2 3 | 32 | | 0.907122 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.023570 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.036391 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045539 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038892 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.037462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.198662
Printed all double excitations greater than 0.023092
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135648 3.691183
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135648 3.691175
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 -124.369710135310825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3981 %
Double Excitation Contribution (+/-): 0.0838 % / 0.5180 %
||T1||/||T2|| : 12.8512
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 | | 0.911355 |
| 3 1 | 2 3 | 32 | | 0.397597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026681 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.018583 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.023753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015516
*******************************************************************************
--------------------------
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= 0.469246
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4010100562 10.9120387124
2 0.4413389990 12.0094450685
3 0.4536517823 12.3444929468
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.104348264044290
@@ 4 2 -124.064019321286324
@@ 4 3 -124.051706537943261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9120 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.2573 %
Double Excitation Contribution : 74.7427 %
||T1||/||T2|| : 0.5813
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 | | 0.289290 |
| 2 3 | 2 1 | 35 | | 0.106923 |
| 3 2 | 1 1 | 19 | | 0.289290 |
| 3 2 | 2 1 | 20 | | 0.106923 |
| 4 1 | 1 3 | 13 | | 0.240276 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.715523 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.309209 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.309209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.100513
Printed all double excitations greater than 0.172908
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2633 %
Double Excitation Contribution : 9.7367 %
||T1||/||T2|| : 3.0447
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 | | 0.626868 |
| 2 3 | 2 1 | 35 | | 0.229079 |
| 3 2 | 1 1 | 19 | | -0.626868 |
| 3 2 | 2 1 | 20 | | -0.229079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.077743 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077743 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077743 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.077743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190014
Printed all double excitations greater than 0.062408
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6672 %
Double Excitation Contribution : 28.3328 %
||T1||/||T2|| : 1.5904
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 | | 0.549821 |
| 2 3 | 2 1 | 35 | | 0.200287 |
| 3 2 | 1 1 | 19 | | 0.549821 |
| 3 2 | 2 1 | 20 | | 0.200287 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.378882 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.158701 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.158701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.169313
Printed all double excitations greater than 0.106457
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= 0.453652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401163 10.916211
2 0.441380 12.010561
3 0.453723 12.346420
Converged root to diff. -0.000071 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.051635702961406
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3375 %
Double Excitation Contribution : 74.6625 %
||T1||/||T2|| : 0.5825
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 | | 0.289868 |
| 2 3 | 2 1 | 35 | | 0.107126 |
| 3 2 | 1 1 | 19 | | 0.289868 |
| 3 2 | 2 1 | 20 | | 0.107126 |
| 4 1 | 1 3 | 13 | | 0.240358 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.715088 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.309080 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.309080 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.100673
Printed all double excitations greater than 0.172815
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2903 %
Double Excitation Contribution : 9.7097 %
||T1||/||T2|| : 3.0494
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 | | 0.626970 |
| 2 3 | 2 1 | 35 | | 0.229096 |
| 3 2 | 1 1 | 19 | | -0.626970 |
| 3 2 | 2 1 | 20 | | -0.229096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.077541 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077541 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077541 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.077541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190042
Printed all double excitations greater than 0.062321
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.6223 %
Double Excitation Contribution : 28.3777 %
||T1||/||T2|| : 1.5887
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 | | 0.549603 |
| 2 3 | 2 1 | 35 | | 0.200190 |
| 3 2 | 1 1 | 19 | | 0.549603 |
| 3 2 | 2 1 | 20 | | 0.200190 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.379595 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.159030 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.159030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.169260
Printed all double excitations greater than 0.106542
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= 0.441380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401284 10.919486
2 0.441416 12.011552
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.063941898910230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.3737 %
Double Excitation Contribution : 74.6263 %
||T1||/||T2|| : 0.5831
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 | | 0.290086 |
| 2 3 | 2 1 | 35 | | 0.107185 |
| 3 2 | 1 1 | 19 | | 0.290086 |
| 3 2 | 2 1 | 20 | | 0.107185 |
| 4 1 | 1 3 | 13 | | 0.240522 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.714890 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.309057 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.309057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.100745
Printed all double excitations greater than 0.172773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3129 %
Double Excitation Contribution : 9.6871 %
||T1||/||T2|| : 3.0534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.627057 |
| 2 3 | 2 1 | 35 | | 0.229099 |
| 3 2 | 1 1 | 19 | | -0.627057 |
| 3 2 | 2 1 | 20 | | -0.229099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.077389 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.077389 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.077389 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.077389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190066
Printed all double excitations greater than 0.062248
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401662 10.929766
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.401662
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.401658 10.929674
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.103700188073248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 25.6081 %
Double Excitation Contribution : 74.3919 %
||T1||/||T2|| : 0.5867
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 | | 0.291829 |
| 2 3 | 2 1 | 35 | | 0.107807 |
| 3 2 | 1 1 | 19 | | 0.291829 |
| 3 2 | 2 1 | 20 | | 0.107807 |
| 4 1 | 1 3 | 13 | | 0.240581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.713586 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.308678 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.308678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.101209
Printed all double excitations greater than 0.172501
*******************************************************************************
--------------------------
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= 0.464857
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3882334892 10.5643706389
2 0.4294781014 11.6866936260
3 0.4495672619 12.2333474923
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.117124831041906
@@ 4 2 -124.075880218918741
@@ 4 3 -124.055791058364235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.8151 %
Double Excitation Contribution (+/-): 1.4961 % / 61.6888 %
||T1||/||T2|| : 0.7633
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 | | -0.400808 |
| 2 3 | 2 1 | 35 | | -0.146347 |
| 3 2 | 1 1 | 19 | | 0.400808 |
| 3 2 | 2 1 | 20 | | 0.146347 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.642566 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.289625 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.289625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.121351
Printed all double excitations greater than 0.158978
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9098 %
Double Excitation Contribution (+/-): 0.7252 % / 2.3650 %
||T1||/||T2|| : 5.6001
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 | | 0.645585 |
| 2 3 | 2 1 | 35 | | 0.237584 |
| 3 2 | 1 1 | 19 | | 0.645585 |
| 3 2 | 2 1 | 20 | | 0.237584 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038583 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035158
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4897 %
Double Excitation Contribution (+/-): 0.7676 % / 6.7427 %
||T1||/||T2|| : 3.5093
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 | | -0.634538 |
| 2 3 | 2 1 | 35 | | -0.230610 |
| 3 2 | 1 1 | 19 | | 0.634538 |
| 3 2 | 2 1 | 20 | | 0.230610 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.164806 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.072798 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.072798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192343
Printed all double excitations greater than 0.054810
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= 0.449567
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388418 10.569385
2 0.429509 11.687536
3 0.449631 12.235092
Converged root to diff. -0.000064 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.055726951501001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.9582 %
Double Excitation Contribution (+/-): 1.4909 % / 61.5508 %
||T1||/||T2|| : 0.7657
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 | | -0.401582 |
| 2 3 | 2 1 | 35 | | -0.146641 |
| 3 2 | 1 1 | 19 | | 0.401582 |
| 3 2 | 2 1 | 20 | | 0.146641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.641819 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.289348 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.289348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.121587
Printed all double excitations greater than 0.158798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9185 %
Double Excitation Contribution (+/-): 0.7232 % / 2.3583 %
||T1||/||T2|| : 5.6082
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 | | 0.645621 |
| 2 3 | 2 1 | 35 | | 0.237579 |
| 3 2 | 1 1 | 19 | | 0.645621 |
| 3 2 | 2 1 | 20 | | 0.237579 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038479 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038479 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196894
Printed all double excitations greater than 0.035108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4783 %
Double Excitation Contribution (+/-): 0.7659 % / 6.7557 %
||T1||/||T2|| : 3.5064
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 | | -0.634510 |
| 2 3 | 2 1 | 35 | | -0.230568 |
| 3 2 | 1 1 | 19 | | 0.634510 |
| 3 2 | 2 1 | 20 | | 0.230568 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.165259 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.073013 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.073013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192331
Printed all double excitations greater than 0.054851
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= 0.429509
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388656 10.575861
2 0.429550 11.688647
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.075808433563523
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.1403 %
Double Excitation Contribution (+/-): 1.4823 % / 61.3774 %
||T1||/||T2|| : 0.7687
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 | | -0.402574 |
| 2 3 | 2 1 | 35 | | -0.146989 |
| 3 2 | 1 1 | 19 | | 0.402574 |
| 3 2 | 2 1 | 20 | | 0.146989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.640895 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.288995 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.288995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.121886
Printed all double excitations greater than 0.158568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9299 %
Double Excitation Contribution (+/-): 0.7209 % / 2.3492 %
||T1||/||T2|| : 5.6189
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 | | 0.645671 |
| 2 3 | 2 1 | 35 | | 0.237564 |
| 3 2 | 1 1 | 19 | | 0.645671 |
| 3 2 | 2 1 | 20 | | 0.237564 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.038349 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.038349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196906
Printed all double excitations greater than 0.035043
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388656
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389128 10.588724
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389128
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389126 10.588647
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.116232694353542
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 37.5110 %
Double Excitation Contribution (+/-): 1.4669 % / 61.0221 %
||T1||/||T2|| : 0.7748
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 | | -0.404581 |
| 2 3 | 2 1 | 35 | | -0.147710 |
| 3 2 | 1 1 | 19 | | 0.404581 |
| 3 2 | 2 1 | 20 | | 0.147710 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.638983 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.288266 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.288266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.122492
Printed all double excitations greater than 0.158100
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1561098552
Total MP2 energy: -124.4810330745
Total CC2 energy: -124.4864223703
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3551479 | 9.66407 | 77945.957 | 97.22 |
| ^1A1 | 2 | 0.4135516 | 11.25331 | 90764.078 | 97.37 |
| ^1A1 | 3 | 0.4389725 | 11.94505 | 96343.331 | 94.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3138698 | 8.54083 | 68886.458 | 99.42 |
| ^3A1 | 2 | 0.3615092 | 9.83717 | 79342.093 | 99.64 |
| ^3A1 | 3 | 0.4136168 | 11.25509 | 90778.396 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2407260 | 6.55049 | 52833.251 | 97.16 |
| ^1B1 | 2 | 0.4374134 | 11.90262 | 96001.146 | 96.79 |
| ^1B1 | 3 | 0.5466160 | 14.87418 | 119968.340 | 93.68 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1287643 | 3.50386 | 28260.503 | 99.70 |
| ^3B1 | 2 | 0.4199325 | 11.42694 | 92164.533 | 99.46 |
| ^3B1 | 3 | 0.5215059 | 14.19090 | 114457.321 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2407260 | 6.55049 | 52833.251 | 97.16 |
| ^1B2 | 2 | 0.4374134 | 11.90262 | 96001.146 | 96.79 |
| ^1B2 | 3 | 0.5466160 | 14.87418 | 119968.340 | 93.68 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1287643 | 3.50386 | 28260.503 | 99.70 |
| ^3B2 | 2 | 0.4199325 | 11.42694 | 92164.533 | 99.46 |
| ^3B2 | 3 | 0.5215059 | 14.19090 | 114457.321 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4387103 | 11.93791 | 96285.778 | 93.89 |
| ^1A2 | 2 | 0.4389720 | 11.94504 | 96343.211 | 93.30 |
| ^1A2 | 3 | 0.6310662 | 17.17219 | 138503.024 | 93.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4269119 | 11.61686 | 93696.326 | 98.05 |
| ^3A2 | 2 | 0.4379758 | 11.91793 | 96124.584 | 97.81 |
| ^3A2 | 3 | 0.6173714 | 16.79953 | 135497.367 | 99.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1312744574
2 ^1A1 -124.0728707970
3 ^1A1 -124.0474498486
1 ^3A1 -124.1725525720
2 ^3A1 -124.1249131931
3 ^3A1 -124.0728055608
1 ^1B1 -124.2456963622
2 ^1B1 -124.0490089587
3 ^1B1 -123.9398063867
1 ^3B1 -124.3576580419
2 ^3B1 -124.0664898576
3 ^3B1 -123.9649164401
1 ^1B2 -124.2456963622
2 ^1B2 -124.0490089587
3 ^1B2 -123.9398063867
1 ^3B2 -124.3576580419
2 ^3B2 -124.0664898576
3 ^3B2 -123.9649164401
1 ^1A2 -124.0477120795
2 ^1A2 -124.0474503966
3 ^1A2 -123.8553561518
1 ^3A2 -124.0595104932
2 ^3A2 -124.0484465355
3 ^3A2 -123.8690509326
Total SCF energy: -124.1561098552
Total RSTAR energy: -124.4864223703
Total CCSD energy: -124.4931635592
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3583784 | 9.75197 | 78654.958 | 95.31 |
| ^1A1 | 2 | 0.4083420 | 11.11155 | 89620.699 | 90.55 |
| ^1A1 | 3 | 0.4226625 | 11.50123 | 92763.701 | 56.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3196884 | 8.69916 | 70163.490 | 99.02 |
| ^3A1 | 2 | 0.3684478 | 10.02597 | 80864.935 | 99.27 |
| ^3A1 | 3 | 0.4180173 | 11.37483 | 91744.199 | 98.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2409866 | 6.55758 | 52890.435 | 94.79 |
| ^1B1 | 2 | 0.4342993 | 11.81789 | 95317.685 | 91.00 |
| ^1B1 | 3 | 0.5555950 | 15.11851 | 121939.011 | 89.73 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1351308 | 3.67710 | 29657.774 | 99.49 |
| ^3B1 | 2 | 0.4239356 | 11.53588 | 93043.117 | 98.92 |
| ^3B1 | 3 | 0.5307562 | 14.44261 | 116487.526 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2409866 | 6.55758 | 52890.435 | 94.79 |
| ^1B2 | 2 | 0.4342993 | 11.81789 | 95317.685 | 91.00 |
| ^1B2 | 3 | 0.5555950 | 15.11851 | 121939.011 | 89.73 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1351308 | 3.67710 | 29657.774 | 99.49 |
| ^3B2 | 2 | 0.4239356 | 11.53588 | 93043.117 | 98.92 |
| ^3B2 | 3 | 0.5307562 | 14.44261 | 116487.526 | 97.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4226618 | 11.50121 | 92763.533 | 46.43 |
| ^1A2 | 2 | 0.4471333 | 12.16711 | 98134.406 | 93.71 |
| ^1A2 | 3 | 0.4692459 | 12.76883 | 102987.569 | 54.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4161808 | 11.32486 | 91341.134 | 68.27 |
| ^3A2 | 2 | 0.4334562 | 11.79494 | 95132.642 | 98.02 |
| ^3A2 | 3 | 0.4648566 | 12.64939 | 102024.236 | 83.79 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1347851958
2 ^1A1 -124.0848216046
3 ^1A1 -124.0705010354
1 ^3A1 -124.1734751719
2 ^3A1 -124.1247158004
3 ^3A1 -124.0751462272
1 ^1B1 -124.2521770013
2 ^1B1 -124.0588642273
3 ^1B1 -123.9375685398
1 ^3B1 -124.3580327948
2 ^3B1 -124.0692279218
3 ^3B1 -123.9624073322
1 ^1B2 -124.2521770013
2 ^1B2 -124.0588642273
3 ^1B2 -123.9375685398
1 ^3B2 -124.3580327948
2 ^3B2 -124.0692279218
3 ^3B2 -123.9624073322
1 ^1A2 -124.0705017988
2 ^1A2 -124.0460303009
3 ^1A2 -124.0239176630
1 ^3A2 -124.0769827251
2 ^3A2 -124.0597073454
3 ^3A2 -124.0283069300
Total SCF energy: -124.1561098552
Total RSTAR energy: -124.4931635592
Total CC3 energy: -124.5053583203
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3515491 | 9.56614 | 77156.101 | 94.21 |
| ^1A1 | 2 | 0.4016547 | 10.92958 | 88153.023 | 34.66 |
| ^1A1 | 3 | 0.4032365 | 10.97262 | 88500.192 | 86.79 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3138354 | 8.53990 | 68878.910 | 98.76 |
| ^3A1 | 2 | 0.3665089 | 9.97321 | 80439.405 | 99.12 |
| ^3A1 | 3 | 0.4157325 | 11.31266 | 91242.739 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2390746 | 6.50555 | 52470.812 | 94.13 |
| ^1B1 | 2 | 0.4302934 | 11.70888 | 94438.492 | 89.22 |
| ^1B1 | 3 | 0.5426594 | 14.76651 | 119099.972 | 78.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1356482 | 3.69117 | 29771.335 | 99.40 |
| ^3B1 | 2 | 0.4202494 | 11.43557 | 92234.081 | 98.67 |
| ^3B1 | 3 | 0.5206973 | 14.16889 | 114279.842 | 92.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2390746 | 6.50555 | 52470.812 | 94.13 |
| ^1B2 | 2 | 0.4302934 | 11.70888 | 94438.492 | 89.22 |
| ^1B2 | 3 | 0.5426594 | 14.76651 | 119099.972 | 78.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1356482 | 3.69117 | 29771.335 | 99.40 |
| ^3B2 | 2 | 0.4202494 | 11.43557 | 92234.081 | 98.67 |
| ^3B2 | 3 | 0.5206973 | 14.16889 | 114279.842 | 92.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4016581 | 10.92967 | 88153.770 | 25.61 |
| ^1A2 | 2 | 0.4414164 | 12.01155 | 96879.705 | 90.31 |
| ^1A2 | 3 | 0.4537226 | 12.34642 | 99580.603 | 71.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3891256 | 10.58865 | 85403.203 | 37.51 |
| ^3A2 | 2 | 0.4295499 | 11.68865 | 94275.302 | 96.93 |
| ^3A2 | 3 | 0.4496314 | 12.23509 | 98682.678 | 92.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1538092542
2 ^1A1 -124.1037035882
3 ^1A1 -124.1021217730
1 ^3A1 -124.1915229122
2 ^3A1 -124.1388494210
3 ^3A1 -124.0896258081
1 ^1B1 -124.2662837057
2 ^1B1 -124.0750648882
3 ^1B1 -123.9626989141
1 ^3B1 -124.3697101353
2 ^3B1 -124.0851089236
3 ^3B1 -123.9846610405
1 ^1B2 -124.2662837057
2 ^1B2 -124.0750648882
3 ^1B2 -123.9626989141
1 ^3B2 -124.3697101353
2 ^3B2 -124.0851089236
3 ^3B2 -123.9846610405
1 ^1A2 -124.1037001881
2 ^1A2 -124.0639418989
3 ^1A2 -124.0516357030
1 ^3A2 -124.1162326944
2 ^3A2 -124.0758084336
3 ^3A2 -124.0557269515
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12419.490 1284.047
Date and time (Linux) : Wed Oct 9 16:44:27 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 27 minutes 1 second
Total wall time used in DALTON: 21 minutes 24 seconds
Date and time (Linux) : Wed Oct 9 16:44:27 2019
Host name : nazare063.cluster
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