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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:41:36 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.100
*******************************************************************
*********** 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 0.77045339 Isotope 1
5 : 0.00000000 0.00000000 -1.32954661 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 -1.3295466052
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7704533948
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.607659 0.000000 1.000000 0.000000
IC 8.607659 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58712.72 MHz ( 1.958445 cm-1)
@ Nuclear repulsion energy : 21.428571428571 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 0.28634753 0.72782277 2.42775544
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
-26.385885 -7.715483 -1.764054 -0.793330 -0.377956
-0.148392
Huckel EWMO eigenvalues for symmetry : 2
-0.784747 -0.255153
Huckel EWMO eigenvalues for symmetry : 3
-0.784747 -0.255153
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:41:36 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.873441232 2.20D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996950
@ MULPOP B 0.36; F -0.36;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.113128767 5.01D-01 -2.40D-01 5 1 1 0
Virial theorem: -V/T = 1.992923
@ MULPOP B -0.01; F 0.01;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.127593816 1.34D-01 -1.45D-02 5 1 1 0
Virial theorem: -V/T = 1.997309
@ MULPOP B -0.05; F 0.05;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.129048356 6.00D-02 -1.45D-03 5 1 1 0
Virial theorem: -V/T = 1.995626
@ MULPOP B -0.04; F 0.04;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.129242255 1.30D-02 -1.94D-04 5 1 1 0
Virial theorem: -V/T = 1.996365
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 6 -124.129257259 2.01D-03 -1.50D-05 5 1 1 0
Virial theorem: -V/T = 1.996245
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 7 -124.129257547 1.59D-04 -2.88D-07 5 1 1 0
Virial theorem: -V/T = 1.996262
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 8 -124.129257549 2.18D-05 -2.13D-09 5 1 1 0
Virial theorem: -V/T = 1.996261
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 9 -124.129257549 3.16D-06 -5.83D-11 5 1 1 0
Virial theorem: -V/T = 1.996261
@ MULPOP B -0.05; F 0.05;
-----------------------------------------------------------------------------
@ 10 -124.129257549 8.08D-07 -2.13D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.129257549280 8.08D-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 -26.41363363 -7.67103830 -1.78715743 -0.91822038 -0.38570485
0.16514908 0.23139466 0.54186336 0.54209996 0.75807665
0.87677982 0.99299687 1.28199584 1.74964593 1.92280027
2.04441145 2.12753274 2.36328891 2.66400560 3.29476201
3.45807589 3.68686048 4.74131265 6.42984959 7.43015699
2 B1 -0.80875704 0.11096971 0.32872495 0.68295245 0.96328021
1.20169878 1.91712774 1.99159663 2.24521547 2.46687886
3.32845870 4.54647364 7.27523346 7.55897908 9.05995411
9.75293182
3 B2 -0.80875704 0.11096971 0.32872495 0.68295245 0.96328021
1.20169878 1.91712774 1.99159663 2.24521547 2.46687886
3.32845870 4.54647364 7.27523346 7.55897908 9.05995411
9.75293182
4 A2 0.54186336 1.74964593 2.04441145 2.66400560 7.43015699
8.92105615
E(LUMO) : 0.11096971 au (symmetry 3)
- E(HOMO) : -0.38570485 au (symmetry 1)
------------------------------------------
gap : 0.49667457 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.386 0.079
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.129257549280
@ Nuclear repulsion: 21.428571428571
@ Electronic energy: -145.557828977851
@ Final gradient norm: 0.000000807921
Date and time (Linux) : Wed Oct 9 15:41:37 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0015 0.9989 -0.0370 -0.0271 0.0014 0.0043 0.0597
2 B :s 0.0056 0.0034 0.2490 0.3978 0.7403 -0.0676 -0.1296
3 B :s 0.0000 0.0055 -0.0086 0.0013 -0.0298 -0.6246 -0.8265
4 B :s -0.0027 -0.0062 -0.0811 -0.1630 0.2547 2.9210 3.5272
5 B :pz -0.0001 0.0212 0.3149 0.4535 -0.5946 0.3407 0.0754
6 B :pz 0.0042 -0.0110 -0.1050 -0.1407 0.0733 -0.5543 0.9366
7 B :pz 0.0002 -0.0072 -0.1094 -0.1756 0.1146 0.9839 -1.0243
8 B :dxx -0.0001 -0.0010 -0.0126 -0.0132 0.0069 -0.0761 -0.1319
9 B :dyy -0.0001 -0.0010 -0.0126 -0.0132 0.0069 -0.0761 -0.1319
10 B :dzz 0.0001 0.0028 0.0196 0.0208 -0.0166 -0.1060 -0.0642
11 B :dxx 0.0001 0.0010 -0.0126 -0.0110 -0.0046 -0.4676 -0.6753
12 B :dyy 0.0001 0.0010 -0.0126 -0.0110 -0.0046 -0.4676 -0.6753
13 B :dzz 0.0010 0.0019 0.0056 0.0111 -0.0300 -0.4228 -0.6382
14 B :fxxz -0.0002 -0.0002 -0.0010 0.0010 0.0010 0.0458 -0.0622
15 B :fyyz -0.0002 -0.0002 -0.0010 0.0010 0.0010 0.0458 -0.0622
16 B :fzzz -0.0001 0.0010 0.0071 0.0075 -0.0024 0.0448 -0.0442
17 F :s 0.9945 -0.0005 -0.0067 -0.0011 -0.0051 -0.0202 0.0002
18 F :s -0.0184 0.0046 0.9202 -0.2552 -0.1260 -0.2647 0.0736
19 F :s 0.0074 -0.0020 -0.0005 -0.0011 0.0016 0.0833 -0.0347
20 F :s -0.0058 -0.0032 -0.1373 -0.2235 0.0008 -0.7081 0.0146
21 F :pz -0.0024 -0.0079 -0.1573 -0.9091 0.1584 -0.0834 -0.1048
22 F :pz 0.0012 0.0114 0.0222 0.0365 -0.0102 0.0543 0.1157
23 F :pz 0.0026 0.0029 0.0553 0.1058 -0.0142 -0.0999 0.1662
27 F :dxx 0.0031 -0.0011 0.0008 -0.0025 0.0028 0.0603 -0.0232
28 F :dyy 0.0031 -0.0011 0.0008 -0.0025 0.0028 0.0603 -0.0232
29 F :dzz 0.0029 -0.0018 0.0107 0.0141 -0.0004 0.0806 -0.0463
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 0.1700 -0.0981 0.3913 -0.1843 0.1408 -0.0000
2 B :s 0.0000 0.7531 -1.0118 2.1215 -1.1346 0.9647 -0.0000
3 B :s 0.0000 -0.4469 1.9700 0.1551 0.7176 -0.1837 0.0000
4 B :s 0.0000 1.1778 -3.8910 -0.9832 -1.4309 0.2134 -0.0000
5 B :pz 0.0000 0.1952 -0.0297 0.4325 2.0015 2.5432 0.0000
6 B :pz 0.0000 -1.4197 3.2178 0.8557 -4.4449 -2.9465 -0.0000
7 B :pz 0.0000 0.6880 -0.1411 -1.0055 -0.3548 -0.1682 -0.0000
8 B :dxx 0.0245 -0.0601 0.2526 0.0321 0.0888 0.0895 -0.1414
9 B :dyy -0.0245 -0.0601 0.2526 0.0321 0.0888 0.0895 0.1414
10 B :dzz 0.0000 -0.0693 0.3702 0.0008 -0.0325 -0.2835 0.0000
11 B :dxx -0.5104 -0.6245 1.0951 -0.1528 0.7665 -0.2827 0.1343
12 B :dyy 0.5104 -0.6245 1.0951 -0.1528 0.7665 -0.2827 -0.1343
13 B :dzz 0.0000 0.2278 2.3799 -0.2685 -0.1439 0.3759 -0.0000
14 B :fxxz -0.0163 0.0969 -0.1378 0.0003 0.3502 0.2777 -0.3726
15 B :fyyz 0.0163 0.0969 -0.1378 0.0003 0.3502 0.2777 0.3726
16 B :fzzz -0.0000 0.1449 -0.0478 -0.0371 0.2416 0.2275 0.0000
17 F :s 0.0000 0.0039 0.0372 0.0262 0.0583 -0.0060 -0.0000
18 F :s 0.0000 0.1145 -0.1070 -0.2994 0.3045 -0.1376 -0.0000
19 F :s 0.0000 0.0201 -0.0157 -0.4032 0.2732 0.2870 -0.0000
20 F :s -0.0000 -0.8073 -3.7006 1.3264 -0.0175 -2.0893 0.0000
21 F :pz -0.0000 -0.2842 -0.1409 0.0855 0.0577 0.6637 -0.0000
22 F :pz 0.0000 -0.0798 0.2083 -0.5853 -1.1811 0.1380 0.0000
23 F :pz 0.0000 0.1085 1.0062 1.5604 1.1679 -0.5990 0.0000
24 F :dxx -0.0037 0.0011 -0.0047 -0.0453 0.0141 0.0240 -0.0053
25 F :dyy 0.0037 0.0011 -0.0047 -0.0453 0.0141 0.0240 0.0053
26 F :dzz 0.0000 0.0004 -0.0061 -0.0279 0.0240 0.0237 0.0000
27 F :dxx -0.0097 0.0063 0.0259 -0.2885 0.1893 0.1553 -0.1883
28 F :dyy 0.0097 0.0063 0.0259 -0.2885 0.1893 0.1553 0.1883
29 F :dzz 0.0000 0.0615 -0.0976 -0.3051 0.3394 0.4168 -0.0000
30 F :fxxz 0.0006 0.0114 -0.0119 0.0367 0.0801 -0.0008 -0.0026
31 F :fyyz -0.0006 0.0114 -0.0119 0.0367 0.0801 -0.0008 0.0026
32 F :fzzz 0.0000 0.0010 -0.0002 0.0427 0.0600 -0.0202 -0.0000
Orbital 15
1 B :s 0.2943
2 B :s 0.4437
3 B :s -4.1560
4 B :s 3.2385
5 B :pz 1.7596
6 B :pz -8.3738
7 B :pz -0.4809
8 B :dxx -0.4853
9 B :dyy -0.4853
10 B :dzz -0.8993
11 B :dxx -1.2002
12 B :dyy -1.2002
13 B :dzz -2.8261
14 B :fxxz 0.2712
15 B :fyyz 0.2712
16 B :fzzz 0.1279
17 F :s -0.3436
18 F :s -1.4708
19 F :s -0.9173
20 F :s 13.6524
21 F :pz 0.1435
22 F :pz -0.6454
23 F :pz -3.2417
24 F :dxx -0.0436
25 F :dyy -0.0436
26 F :dzz -0.0645
27 F :dxx -0.7384
28 F :dyy -0.7384
29 F :dzz -0.6052
30 F :fxxz 0.0409
31 F :fyyz 0.0409
32 F :fzzz 0.0189
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.3184 -0.6394 -0.3137 0.0613 -0.9199 -4.5603 0.0000
2 B :px 0.1033 0.4624 -1.8298 0.6444 0.8859 7.2842 -0.0000
3 B :px 0.0914 -0.7612 1.2384 0.0080 -0.3465 0.7617 -0.0000
4 B :dxz -0.0418 0.0100 -0.0259 -0.0507 -0.1458 0.0356 0.0000
5 B :dxz -0.0183 -0.0108 0.1035 1.4626 -0.8253 0.5065 -0.0000
6 B :fxxx -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 -0.2040
7 B :fxyy -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 0.6121
8 B :fxzz -0.0137 -0.0341 0.1208 0.0312 -0.2126 -0.4403 0.0000
9 F :px -0.9155 0.3217 0.1748 -0.3034 -0.2022 0.1200 0.0000
10 F :px -0.0076 -0.0588 -0.0091 -0.1880 -1.1151 0.3178 -0.0000
11 F :px 0.0249 0.1669 0.1190 -0.6855 2.2994 -1.1194 0.0000
12 F :dxz 0.0063 0.0023 0.0079 -0.0125 0.0233 -0.0071 -0.0000
13 F :dxz 0.0214 0.0036 0.0251 0.0387 -0.0281 0.0942 0.0000
14 F :fxxx 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 -0.0015
15 F :fxyy 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 0.0044
16 F :fxzz -0.0032 0.0048 0.0012 0.0122 0.0795 -0.0329 0.0000
Orbital 8 9 10 11
1 B :px -0.3875 -0.4417 -0.2717 0.7632
2 B :px 0.3850 0.8602 5.5946 -0.2381
3 B :px -0.0413 0.1762 -0.6167 -0.0437
4 B :dxz 0.9403 0.0052 -0.0309 0.9784
5 B :dxz -0.9246 0.6155 0.2163 0.5852
6 B :fxxx -0.0615 -0.2093 -0.8631 -0.0023
7 B :fxyy -0.0615 -0.2093 -0.8631 -0.0023
8 B :fxzz -0.2037 0.8124 -0.7712 0.6775
9 F :px -0.3551 0.0278 0.1072 -1.3388
10 F :px -0.0064 -0.9232 0.0269 1.6134
11 F :px 0.9562 -0.6054 -0.4094 -1.1849
12 F :dxz -0.0126 -0.0356 -0.0001 -0.0082
13 F :dxz -0.3969 0.0073 0.0750 1.4180
14 F :fxxx -0.0030 0.0538 0.0037 -0.1330
15 F :fxyy -0.0030 0.0538 0.0037 -0.1330
16 F :fxzz -0.0078 0.0236 0.0045 -0.1449
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.3184 -0.6394 -0.3137 0.0613 -0.9199 -4.5603 0.0000
2 B :py 0.1033 0.4624 -1.8298 0.6444 0.8859 7.2842 -0.0000
3 B :py 0.0914 -0.7612 1.2384 0.0080 -0.3465 0.7617 0.0000
4 B :dyz -0.0418 0.0100 -0.0259 -0.0507 -0.1458 0.0356 0.0000
5 B :dyz -0.0183 -0.0108 0.1035 1.4626 -0.8253 0.5065 -0.0000
6 B :fxxy -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 0.6121
7 B :fyyy -0.0010 -0.0370 0.1139 -0.0312 -0.0913 -0.4905 -0.2040
8 B :fyzz -0.0137 -0.0341 0.1208 0.0312 -0.2126 -0.4403 0.0000
9 F :py -0.9155 0.3217 0.1748 -0.3034 -0.2022 0.1200 0.0000
10 F :py -0.0076 -0.0588 -0.0091 -0.1880 -1.1151 0.3178 -0.0000
11 F :py 0.0249 0.1669 0.1190 -0.6855 2.2994 -1.1194 0.0000
12 F :dyz 0.0063 0.0023 0.0079 -0.0125 0.0233 -0.0071 -0.0000
13 F :dyz 0.0214 0.0036 0.0251 0.0387 -0.0281 0.0942 -0.0000
14 F :fxxy 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 0.0044
15 F :fyyy 0.0005 0.0049 0.0004 0.0126 0.0760 -0.0157 -0.0015
16 F :fyzz -0.0032 0.0048 0.0012 0.0122 0.0795 -0.0329 0.0000
Orbital 8 9 10 11
1 B :py -0.3875 -0.4417 -0.2717 0.7632
2 B :py 0.3850 0.8602 5.5946 -0.2381
3 B :py -0.0413 0.1762 -0.6167 -0.0437
4 B :dyz 0.9403 0.0052 -0.0309 0.9784
5 B :dyz -0.9246 0.6155 0.2163 0.5852
6 B :fxxy -0.0615 -0.2093 -0.8631 -0.0023
7 B :fyyy -0.0615 -0.2093 -0.8631 -0.0023
8 B :fyzz -0.2037 0.8124 -0.7712 0.6775
9 F :py -0.3551 0.0278 0.1072 -1.3388
10 F :py -0.0064 -0.9232 0.0269 1.6134
11 F :py 0.9562 -0.6054 -0.4094 -1.1849
12 F :dyz -0.0126 -0.0356 -0.0001 -0.0082
13 F :dyz -0.3969 0.0073 0.0750 1.4180
14 F :fxxy -0.0030 0.0538 0.0037 -0.1330
15 F :fyyy -0.0030 0.0538 0.0037 -0.1330
16 F :fyzz -0.0078 0.0236 0.0045 -0.1449
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0491 0.2829 1.1353 0.2729 0.1465 0.0652
2 B :dxy -1.0209 -0.2686 -0.5870 0.0836 -0.0283 0.0713
3 B :fxyz -0.0327 0.7451 -0.3180 0.7541 0.1902 0.1803
4 F :dxy -0.0074 0.0106 -0.0021 0.0082 -0.1482 1.1669
5 F :dxy -0.0193 0.3766 0.0466 -1.0702 -0.0314 -0.6949
6 F :fxyz 0.0012 0.0051 -0.0144 -0.0050 1.0123 0.1646
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 15:41:37 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.4769837068236171
Iter. 1: Coupled cluster CC2 energy : -124.4768308799407350
Iter. 2: Coupled cluster CC2 energy : -124.4801484816515256
Iter. 3: Coupled cluster CC2 energy : -124.4810214662552141
Iter. 4: Coupled cluster CC2 energy : -124.4809179876864249
Iter. 5: Coupled cluster CC2 energy : -124.4809162153840134
Iter. 6: Coupled cluster CC2 energy : -124.4809230070158321
Iter. 7: Coupled cluster CC2 energy : -124.4809232263289545
Iter. 8: Coupled cluster CC2 energy : -124.4809230871039460
Iter. 9: Coupled cluster CC2 energy : -124.4809230952237158
CC2 energy converged to within 0.10D-07 is -124.480923095224
Final 2-norm of the CC vector function: 9.42115472D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1292575493
Total MP2 energy: -124.4769837068
Total CC2 energy: -124.4809230952
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3402058229 9.2574713569
2 0.4073148301 11.0836003359
3 0.5356739388 14.5764293598
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.140717272343352
@@ 1 2 -124.073608265138517
@@ 1 3 -123.945249156430023
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3277 %
Double Excitation Contribution : 2.6723 %
||T1||/||T2|| : 6.0350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.964634 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.072433 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062455 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.038937 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.040548 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.038021 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.038021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.197310
Printed all double excitations greater than 0.032694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7462 %
Double Excitation Contribution : 2.2538 %
||T1||/||T2|| : 6.5856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.965818 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.040837 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.081788 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.046905 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.046904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.197733
Printed all double excitations greater than 0.030025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3074 %
Double Excitation Contribution : 4.6926 %
||T1||/||T2|| : 4.5067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.635417 |
| 2 2 | 2 1 | 137 | | -0.257984 |
| 3 3 | 1 1 | 151 | | 0.635401 |
| 3 3 | 2 1 | 152 | | 0.257992 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.061715 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | 0.054542 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.061711 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | -0.054545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195251
Printed all double excitations greater than 0.043325
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3050020041 8.2995267177
2 0.3522064467 9.5840249411
3 0.5014337008 13.6447050883
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.175921091148993
@@ 1 2 -124.128716648572180
@@ 1 3 -123.979489394422089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4459 %
Double Excitation Contribution (+/-): 0.1256 % / 0.4285 %
||T1||/||T2|| : 13.3971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.960715 |
| 1 1 | 4 5 | 112 | | -0.234710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.028444 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.026282 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.016836 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.016836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.199445
Printed all double excitations greater than 0.014887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6792 %
Double Excitation Contribution (+/-): 0.0498 % / 0.2710 %
||T1||/||T2|| : 17.6277
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.980353 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.024396 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013401 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.016041 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.013349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.199679
Printed all double excitations greater than 0.011328
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6447 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5879 %
Double Excitation Contribution (+/-): 0.6623 % / 0.7497 %
||T1||/||T2|| : 8.3557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.629097 |
| 2 2 | 2 1 | 137 | | 0.278565 |
| 3 3 | 1 1 | 151 | | 0.628811 |
| 3 3 | 2 1 | 152 | | 0.278446 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.043629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198583
Printed all double excitations greater than 0.023766
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2565854723 6.9820458700
2 0.4293643818 11.6835991583
3 0.6255118820 17.0210441480
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.224337622902084
@@ 2 2 -124.051558713456970
@@ 2 3 -123.855411213259188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1776 %
Double Excitation Contribution : 2.8224 %
||T1||/||T2|| : 5.8678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.949567 |
| 2 1 | 2 5 | 62 | | 0.239429 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058448 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.040271 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.044603 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036023 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062334 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.044603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0076 %
Double Excitation Contribution : 2.9924 %
||T1||/||T2|| : 5.6937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.242994 |
| 2 1 | 2 5 | 62 | | 0.944146 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.063434 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104652 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.034993 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.041828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3443 %
Double Excitation Contribution : 5.6557 %
||T1||/||T2|| : 4.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.235777 |
| 2 1 | 1 4 | 46 | | 0.873498 |
| 2 1 | 2 4 | 47 | | 0.324798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.053865 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.084299 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.074902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047564
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1486348344 4.0445595847
2 0.4056323899 11.0378188101
3 0.6048981055 16.4601147571
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.332288260866022
@@ 2 2 -124.075290705303345
@@ 2 3 -123.876024989708000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7021 %
Double Excitation Contribution (+/-): 0.0617 % / 0.2362 %
||T1||/||T2|| : 18.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.890133 |
| 2 1 | 2 5 | 62 | | 0.447026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014550 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199702
Printed all double excitations greater than 0.010916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5006 %
Double Excitation Contribution (+/-): 0.0801 % / 0.4193 %
||T1||/||T2|| : 14.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.442594 |
| 2 1 | 2 5 | 62 | | 0.886829 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016326 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024310 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.024873 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018756 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014179 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1014 %
Double Excitation Contribution (+/-): 0.6101 % / 1.2885 %
||T1||/||T2|| : 7.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.892875 |
| 2 1 | 2 4 | 47 | | 0.391070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.035317 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.033148 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027558
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2565854723 6.9820458700
2 0.4293643818 11.6835991583
3 0.6255118820 17.0210441480
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.224337622902084
@@ 3 2 -124.051558713456984
@@ 3 3 -123.855411213259202
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1776 %
Double Excitation Contribution : 2.8224 %
||T1||/||T2|| : 5.8678
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.949567 |
| 3 1 | 2 5 | 62 | | 0.239429 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.058448 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.040271 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.044603 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036023 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062334 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.044603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197157
Printed all double excitations greater than 0.033600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0076 %
Double Excitation Contribution : 2.9924 %
||T1||/||T2|| : 5.6937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.242994 |
| 3 1 | 2 5 | 62 | | 0.944146 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.063434 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.104652 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.034993 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.041828 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196985
Printed all double excitations greater than 0.034597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0210 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3443 %
Double Excitation Contribution : 5.6557 %
||T1||/||T2|| : 4.0843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.235777 |
| 3 1 | 1 4 | 46 | | 0.873498 |
| 3 1 | 2 4 | 47 | | 0.324798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 16 5 3 | 62 70 | 7514 | -0.053865 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.074902 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.084299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.194262
Printed all double excitations greater than 0.047564
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1486348344 4.0445595847
2 0.4056323899 11.0378188101
3 0.6048981055 16.4601147571
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.332288260866022
@@ 3 2 -124.075290705303360
@@ 3 3 -123.876024989708000
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7021 %
Double Excitation Contribution (+/-): 0.0617 % / 0.2362 %
||T1||/||T2|| : 18.2945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.890133 |
| 3 1 | 2 5 | 62 | | 0.447026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.014550 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.016310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199702
Printed all double excitations greater than 0.010916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5006 %
Double Excitation Contribution (+/-): 0.0801 % / 0.4193 %
||T1||/||T2|| : 14.1150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.442594 |
| 3 1 | 2 5 | 62 | | 0.886829 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.016326 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016676 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024310 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.024873 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018756 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.014179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199500
Printed all double excitations greater than 0.014134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1014 %
Double Excitation Contribution (+/-): 0.6101 % / 1.2885 %
||T1||/||T2|| : 7.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.892875 |
| 3 1 | 2 4 | 47 | | 0.391070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037578 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.035317 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.033148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027558
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5344768901 14.5438560066
2 0.5356737010 14.5764228881
3 0.6186377686 16.8339900086
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.946446205171355
@@ 4 2 -123.945249394260713
@@ 4 3 -123.862285326609552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5439 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9935 %
Double Excitation Contribution : 5.0065 %
||T1||/||T2|| : 4.3559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.633311 |
| 2 3 | 2 1 | 47 | | -0.259540 |
| 3 2 | 1 1 | 31 | | 0.633311 |
| 3 2 | 2 1 | 32 | | 0.259540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056097 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056097 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056097 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056097 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194929
Printed all double excitations greater than 0.044750
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3968 %
Double Excitation Contribution : 5.6032 %
||T1||/||T2|| : 4.1045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.632361 |
| 2 3 | 2 1 | 47 | | 0.256758 |
| 3 2 | 1 1 | 31 | | 0.632361 |
| 3 2 | 2 1 | 32 | | 0.256758 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.058274 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.058274 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.064564 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.064564 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.194316
Printed all double excitations greater than 0.047342
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0763 %
Double Excitation Contribution : 5.9237 %
||T1||/||T2|| : 3.9851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.967689 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.175010 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.060737 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.060737 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.060794 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.068862 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.193986
Printed all double excitations greater than 0.048677
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5177152024 14.0877472835
2 0.5335762644 14.5193487346
3 0.6029714453 16.4076876659
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.963207892836564
@@ 4 2 -123.947346830872007
@@ 4 3 -123.877951649917222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4763 %
Double Excitation Contribution (+/-): 0.4117 % / 1.1120 %
||T1||/||T2|| : 8.0392
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.630117 |
| 2 3 | 2 1 | 47 | | 0.267940 |
| 3 2 | 1 1 | 31 | | 0.630117 |
| 3 2 | 2 1 | 32 | | 0.267940 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.026398 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.026398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.198470
Printed all double excitations greater than 0.024688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2077 %
Double Excitation Contribution (+/-): 0.4488 % / 1.3436 %
||T1||/||T2|| : 7.4022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.644307 |
| 2 3 | 2 1 | 47 | | 0.262831 |
| 3 2 | 1 1 | 31 | | -0.644307 |
| 3 2 | 2 1 | 32 | | -0.262831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031713 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.031713 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.198200
Printed all double excitations greater than 0.026776
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4077 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5667 %
Double Excitation Contribution (+/-): 0.0679 % / 0.3654 %
||T1||/||T2|| : 15.1580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.982000 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.021285 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.020833 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.019410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.199566
Printed all double excitations greater than 0.013166
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4809230952237158
Iter. 1: Coupled cluster CCSD energy : -124.4815957475942980
Iter. 2: Coupled cluster CCSD energy : -124.4892068506717209
Iter. 3: Coupled cluster CCSD energy : -124.4896889358450665
Iter. 4: Coupled cluster CCSD energy : -124.4893786080664029
Iter. 5: Coupled cluster CCSD energy : -124.4894195473517868
Iter. 6: Coupled cluster CCSD energy : -124.4894056429154716
Iter. 7: Coupled cluster CCSD energy : -124.4894058791685438
Iter. 8: Coupled cluster CCSD energy : -124.4894060101313329
Iter. 9: Coupled cluster CCSD energy : -124.4894060550568469
Iter. 10: Coupled cluster CCSD energy : -124.4894059952504932
Iter. 11: Coupled cluster CCSD energy : -124.4894060049468436
CCSD energy converged to within 0.10D-07 is -124.489406004947
Final 2-norm of the CC vector function: 6.99720223D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1292575493
Total RSTAR energy: -124.4809230952
Total CCSD energy: -124.4894060049
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3416036685 9.2955086702
2 0.4027491237 10.9593611456
3 0.4701938253 12.7946248334
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.147802336478293
@@ 1 2 -124.086656881234802
@@ 1 3 -124.019212179647340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4914 %
Double Excitation Contribution : 4.5086 %
||T1||/||T2|| : 4.6021
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.956819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.086989 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.078293 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.077407 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.049323 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.050530 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.050530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9709
Printed all single excitations greater than 0.195439
Printed all double excitations greater than 0.042467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7854 %
Double Excitation Contribution : 6.2146 %
||T1||/||T2|| : 3.8847
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.945894 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061383 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.111475 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.106123 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.058651 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.106123 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.058651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.193686
Printed all double excitations greater than 0.049858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 31.8662 %
Double Excitation Contribution : 68.1338 %
||T1||/||T2|| : 0.6839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.426416 |
| 2 2 | 1 1 | 136 | | 0.234235 |
| 3 3 | 1 1 | 151 | | -0.234235 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.389800 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.411138 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.389800 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.411138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.112900
Printed all double excitations greater than 0.165086
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3089393416 8.4066671208
2 0.3573366798 9.7236256854
3 0.5017084467 13.6521813056
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.180466663387023
@@ 1 2 -124.132069325180737
@@ 1 3 -123.987697558207529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0604 %
Double Excitation Contribution (+/-): 0.1470 % / 0.7926 %
||T1||/||T2|| : 10.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.961792 |
| 1 1 | 4 5 | 112 | | -0.229737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.037061 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037673 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.023261 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.023261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199058
Printed all double excitations greater than 0.019387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3439 %
Double Excitation Contribution (+/-): 0.0516 % / 0.6045 %
||T1||/||T2|| : 12.3053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.980981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035379 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025398 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.020718 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.018232 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.024296 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.024296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199343
Printed all double excitations greater than 0.016200
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3905 %
Double Excitation Contribution (+/-): 0.6209 % / 0.9886 %
||T1||/||T2|| : 7.8186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.623671 |
| 2 2 | 2 1 | 137 | | 0.285812 |
| 3 3 | 1 1 | 151 | | 0.623487 |
| 3 3 | 2 1 | 152 | | 0.285730 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.034532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.198384
Printed all double excitations greater than 0.025373
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559528184 6.9648304802
2 0.4260227498 11.5926687273
3 0.6247055564 16.9991029135
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.233453186581087
@@ 2 2 -124.063383255137083
@@ 2 3 -123.864700448541058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9435 %
Double Excitation Contribution : 5.0565 %
||T1||/||T2|| : 4.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.937704 |
| 2 1 | 2 5 | 62 | | 0.240099 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085975 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.047746 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.059098 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.045079 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098328 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2867 %
Double Excitation Contribution : 7.7133 %
||T1||/||T2|| : 3.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.231322 |
| 2 1 | 2 5 | 62 | | 0.921044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.078268 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.199283 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.057195 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068140 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.192132
Printed all double excitations greater than 0.055546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0580 %
Double Excitation Contribution : 43.9420 %
||T1||/||T2|| : 1.1295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.644154 |
| 2 1 | 1 4 | 46 | | 0.304887 |
| 2 1 | 3 5 | 63 | | -0.153742 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.486915 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.367723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.149744
Printed all double excitations greater than 0.132578
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 6.13320926D-01 9.91600664D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15352253
2 0.40775999
3 0.61332093
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 9.916007D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1535226572 4.1775640101
2 0.4077600267 11.0957147515
3 0.6138499437 16.7037066646
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.335883347743149
@@ 2 2 -124.081645978263438
@@ 2 3 -123.875556061271610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4940 %
Double Excitation Contribution (+/-): 0.0656 % / 0.4403 %
||T1||/||T2|| : 14.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.889508 |
| 2 1 | 2 5 | 62 | | 0.446015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024052 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022448 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9969 %
Double Excitation Contribution (+/-): 0.0950 % / 0.9080 %
||T1||/||T2|| : 9.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.439337 |
| 2 1 | 2 5 | 62 | | 0.885894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020057 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041731 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038444 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034225 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021816 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2840 %
Double Excitation Contribution (+/-): 0.5055 % / 2.2106 %
||T1||/||T2|| : 5.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.309217 |
| 2 1 | 1 4 | 46 | | 0.838703 |
| 2 1 | 2 4 | 47 | | 0.383517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.067133 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.049549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032961
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2559528184 6.9648304802
2 0.4260227498 11.5926687273
3 0.6247055564 16.9991029135
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.233453186581102
@@ 3 2 -124.063383255137069
@@ 3 3 -123.864700448541058
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9435 %
Double Excitation Contribution : 5.0565 %
||T1||/||T2|| : 4.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.937704 |
| 3 1 | 2 5 | 62 | | 0.240099 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085975 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.047746 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.059098 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.045079 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.098328 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.194878
Printed all double excitations greater than 0.044973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2867 %
Double Excitation Contribution : 7.7133 %
||T1||/||T2|| : 3.4590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.231322 |
| 3 1 | 2 5 | 62 | | 0.921044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.078268 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.199283 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.057195 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.068140 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.059960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.192132
Printed all double excitations greater than 0.055546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.0580 %
Double Excitation Contribution : 43.9420 %
||T1||/||T2|| : 1.1295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.644154 |
| 3 1 | 1 4 | 46 | | 0.304887 |
| 3 1 | 3 5 | 63 | | -0.153742 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.486915 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.367723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.149744
Printed all double excitations greater than 0.132578
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
3 6.13320926D-01 9.91600664D-04 *** CCRED WARNING **** COMPLEX VALUE.
REDUCED EIGENVALUES real part:
Column 1
1 0.15352253
2 0.40775999
3 0.61332093
==== End of matrix output ====
REDUCED EIGENVALUES imaginary part:
Column 1
3 9.916007D-04
==== End of matrix output ====
**WARNING CCRED: COMPLEX EIGENVALUES.
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1535226574 4.1775640142
2 0.4077600267 11.0957147511
3 0.6138499440 16.7037066723
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.335883347593366
@@ 3 2 -124.081645978280775
@@ 3 3 -123.875556060988217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4940 %
Double Excitation Contribution (+/-): 0.0656 % / 0.4403 %
||T1||/||T2|| : 14.0229
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.889508 |
| 3 1 | 2 5 | 62 | | 0.446015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024052 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.022448 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.021044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199493
Printed all double excitations greater than 0.014226
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9969 %
Double Excitation Contribution (+/-): 0.0950 % / 0.9080 %
||T1||/||T2|| : 9.9345
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.439337 |
| 3 1 | 2 5 | 62 | | 0.885894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020056 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026204 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.041731 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.038444 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.034225 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198994
Printed all double excitations greater than 0.020031
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2840 %
Double Excitation Contribution (+/-): 0.5055 % / 2.2106 %
||T1||/||T2|| : 5.9848
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.309218 |
| 3 1 | 1 4 | 46 | | 0.838702 |
| 3 1 | 2 4 | 47 | | 0.383517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.067133 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.049549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197265
Printed all double excitations greater than 0.032961
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4701947467 12.7946499051
2 0.5376746034 14.6308702142
3 0.5480911860 14.9143198439
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.019211258278943
@@ 4 2 -123.951731401505867
@@ 4 3 -123.941314818964401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.2438 %
Double Excitation Contribution : 75.7562 %
||T1||/||T2|| : 0.5657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.204297 |
| 3 2 | 1 1 | 31 | | -0.204297 |
| 4 1 | 1 5 | 25 | | -0.371941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.679978 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.358616 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.358616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.098476
Printed all double excitations greater than 0.174076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1785 %
Double Excitation Contribution : 5.8215 %
||T1||/||T2|| : 4.0222
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.625619 |
| 2 3 | 2 1 | 47 | | -0.267429 |
| 3 2 | 1 1 | 31 | | 0.625619 |
| 3 2 | 2 1 | 32 | | 0.267429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.048414 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.048414 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.048414 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.048414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194091
Printed all double excitations greater than 0.048256
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9427 %
Double Excitation Contribution : 14.0573 %
||T1||/||T2|| : 2.4726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.579578 |
| 2 3 | 2 1 | 47 | | 0.244960 |
| 3 2 | 1 1 | 31 | | 0.579578 |
| 3 2 | 2 1 | 32 | | 0.244960 |
| 4 1 | 1 5 | 25 | | -0.234990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.236281 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.118061 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.118061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.185411
Printed all double excitations greater than 0.074986
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4692847452 12.7698875050
2 0.5198133083 14.1448396506
3 0.5482767529 14.9193693767
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.020121259763869
@@ 4 2 -123.969592696609965
@@ 4 3 -123.941129252039758
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.1619 %
Double Excitation Contribution (+/-): 0.6165 % / 63.2216 %
||T1||/||T2|| : 0.7526
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.387899 |
| 2 3 | 2 1 | 47 | | 0.167728 |
| 3 2 | 1 1 | 31 | | -0.387899 |
| 3 2 | 2 1 | 32 | | -0.167728 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.615682 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.330121 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.330121 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.120269
Printed all double excitations greater than 0.159798
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2997 %
Double Excitation Contribution (+/-): 0.3938 % / 1.3065 %
||T1||/||T2|| : 7.6036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.625430 |
| 2 3 | 2 1 | 47 | | 0.276835 |
| 3 2 | 1 1 | 31 | | 0.625430 |
| 3 2 | 2 1 | 32 | | 0.276835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010134 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010134 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.014008 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.008913 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.007349 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.009067 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005830 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | 0.005297 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.005791 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.013731 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008617 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.005791 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.013731 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008617 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005830 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | -0.005297 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.007349 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.014008 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.009067 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.008913 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.006450 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.005487 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.007954 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.016927 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.016813 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.005860 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.010498 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.017312 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.011821 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.005370 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.006643 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.006883 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.005631 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.007795 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.007023 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.006451 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.018369 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.010906 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009214 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.012114 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.009840 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011658 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.011901 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.014828 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.011337 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.006298 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.009761 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.007251 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.008463 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.005464 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.007021 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.009358 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.009790 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.011443 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.018369 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.010906 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.012114 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011658 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.023299 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.012907 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.014991 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.015856 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.006235 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.011901 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.014828 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.011337 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006298 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.009761 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.007251 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.008463 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009895 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007318 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.006438 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.009840 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.006450 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.005487 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.006738 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009895 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007318 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.006438 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.007954 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.016927 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.016813 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.005860 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.010498 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.017312 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.011821 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.005370 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.006643 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.006883 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.005631 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.007795 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.007023 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.006451 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009214 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.005464 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.007021 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.009358 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.009790 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.011443 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.023299 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.012907 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.014991 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.015856 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.006235 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.008330 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.007834 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.005519 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.006738 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.008330 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.007834 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.005519 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.198292
Printed all double excitations greater than 0.005216
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8336 %
Double Excitation Contribution (+/-): 0.3897 % / 5.7767 %
||T1||/||T2|| : 3.9009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.623446 |
| 2 3 | 2 1 | 47 | | 0.267663 |
| 3 2 | 1 1 | 31 | | -0.623446 |
| 3 2 | 2 1 | 32 | | -0.267663 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.164543 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.083620 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.083620 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.193735
Printed all double excitations greater than 0.049664
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.4894060049468436
Iter. 1: Coupled cluster CC3 energy : -124.5001844253365277
Iter. 2: Coupled cluster CC3 energy : -124.4999651985977778
Iter. 3: Coupled cluster CC3 energy : -124.5004252597233716
Iter. 4: Coupled cluster CC3 energy : -124.5005326206015184
Iter. 5: Coupled cluster CC3 energy : -124.5005178054585429
Iter. 6: Coupled cluster CC3 energy : -124.5005180006460535
Iter. 7: Coupled cluster CC3 energy : -124.5005185727932542
Iter. 8: Coupled cluster CC3 energy : -124.5005184096438740
Iter. 9: Coupled cluster CC3 energy : -124.5005184339881055
Iter. 10: Coupled cluster CC3 energy : -124.5005184275332795
CC3 energy converged to within 0.10D-07 is -124.500518427533
Final 2-norm of the CC vector function: 3.13366187D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1292575493
Total RSTAR energy: -124.4894060049
Total CC3 energy: -124.5005184275
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.470194
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3361358234 9.1467210368
2 0.3995768910 10.8730403030
3 0.4398473833 11.9688561417
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.164382604150546
@@ 1 2 -124.100941536513702
@@ 1 3 -124.060671044196269
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5960 %
Double Excitation Contribution : 5.4040 %
||T1||/||T2|| : 4.1839
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.953054 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.096120 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.081412 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079387 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052472 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061301 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1898 %
Double Excitation Contribution : 7.8102 %
||T1||/||T2|| : 3.4357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.939824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063046 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.114685 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.127244 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.062939 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.127244 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.062939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192031
Printed all double excitations greater than 0.055894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9243 %
Double Excitation Contribution : 78.0757 %
||T1||/||T2|| : 0.5299
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.375473 |
| 2 2 | 1 1 | 136 | | 0.174756 |
| 3 3 | 1 1 | 151 | | -0.174756 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.422267 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.438623 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.422267 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.438623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.093647
Printed all double excitations greater than 0.176721
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= 0.439847
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336244 9.149656
2 0.399633 10.874562
3 0.440146 11.976971
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= 0.440146
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336243 9.149634
2 0.399632 10.874550
3 0.440143 11.976905
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.060375250464261
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6069 %
Double Excitation Contribution : 5.3931 %
||T1||/||T2|| : 4.1884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.953099 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095993 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.081364 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079375 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052438 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061182 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194532
Printed all double excitations greater than 0.046446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2005 %
Double Excitation Contribution : 7.7995 %
||T1||/||T2|| : 3.4382
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.939839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.063008 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.114633 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.127145 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.062925 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.127145 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.062925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192042
Printed all double excitations greater than 0.055855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.9785 %
Double Excitation Contribution : 78.0215 %
||T1||/||T2|| : 0.5308
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.375967 |
| 2 2 | 1 1 | 136 | | 0.174955 |
| 3 3 | 1 1 | 151 | | -0.174955 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.422022 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.438566 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.422022 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.438566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.093762
Printed all double excitations greater than 0.176660
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= 0.399632
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336382 9.153410
2 0.399704 10.876486
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.100814917312633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6213 %
Double Excitation Contribution : 5.3787 %
||T1||/||T2|| : 4.1943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.953154 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095840 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.081302 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079358 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052396 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.061017 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.061017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.194547
Printed all double excitations greater than 0.046384
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2286 %
Double Excitation Contribution : 7.7714 %
||T1||/||T2|| : 3.4450
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.939942 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062992 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.114594 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.126799 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | 0.062874 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.126799 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | 0.062874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055754
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336382
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336587 9.158990
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336586 9.158976
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 -124.163932246244087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6423 %
Double Excitation Contribution : 5.3577 %
||T1||/||T2|| : 4.2029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.953248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.095640 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.081230 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079332 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.052342 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.060762 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.060762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.194569
Printed all double excitations greater than 0.046293
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.501708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3039018201 8.2695891884
2 0.3561585318 9.6915666481
3 0.5004575975 13.6181439653
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.196616607450110
@@ 1 2 -124.144359895744898
@@ 1 3 -124.000060830072385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.1893 % / 0.9625 %
||T1||/||T2|| : 9.2639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.962655 |
| 1 1 | 4 5 | 112 | | -0.224549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039226 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039268 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028220 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2338 %
Double Excitation Contribution (+/-): 0.0654 % / 0.7009 %
||T1||/||T2|| : 11.3803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.982041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037316 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025769 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.021507 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.018226 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.026752 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.026752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6181 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7082 %
Double Excitation Contribution (+/-): 0.9718 % / 1.3200 %
||T1||/||T2|| : 6.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.620578 |
| 2 2 | 2 1 | 137 | | 0.286607 |
| 3 3 | 1 1 | 151 | | 0.620450 |
| 3 3 | 2 1 | 152 | | 0.286549 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.048245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030277
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= 0.500458
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303905 8.269667
2 0.356159 9.691593
3 0.500454 13.618040
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.000064664627047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8482 %
Double Excitation Contribution (+/-): 0.1893 % / 0.9625 %
||T1||/||T2|| : 9.2639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.962655 |
| 1 1 | 4 5 | 112 | | -0.224549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039226 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039268 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.028220 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.028220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198845
Printed all double excitations greater than 0.021464
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2338 %
Double Excitation Contribution (+/-): 0.0654 % / 0.7009 %
||T1||/||T2|| : 11.3803
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.982040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037316 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025769 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.021507 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.018226 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.026752 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.026752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199232
Printed all double excitations greater than 0.017507
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7082 %
Double Excitation Contribution (+/-): 0.9718 % / 1.3200 %
||T1||/||T2|| : 6.5295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.620578 |
| 2 2 | 2 1 | 137 | | 0.286607 |
| 3 3 | 1 1 | 151 | | 0.620450 |
| 3 3 | 2 1 | 152 | | 0.286549 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.048245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197695
Printed all double excitations greater than 0.030277
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= 0.356159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304362 8.282110
2 0.356334 9.696331
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= 0.356334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304362 8.282100
2 0.356333 9.696327
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.144184946358862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8596 %
Double Excitation Contribution (+/-): 0.1870 % / 0.9533 %
||T1||/||T2|| : 9.3108
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.962601 |
| 1 1 | 4 5 | 112 | | -0.224853 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039088 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039209 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.027956 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.027956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198856
Printed all double excitations greater than 0.021358
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2389 %
Double Excitation Contribution (+/-): 0.0646 % / 0.6964 %
||T1||/||T2|| : 11.4190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.981976 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037220 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.025763 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.021467 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.018221 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.026663 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.026663 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199237
Printed all double excitations greater than 0.017448
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304511 8.286170
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304511 8.286162
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.196007571685726
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8628 %
Double Excitation Contribution (+/-): 0.1864 % / 0.9509 %
||T1||/||T2|| : 9.3237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.962607 |
| 1 1 | 4 5 | 112 | | -0.224885 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039045 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039178 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.027893 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.027893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198860
Printed all double excitations greater than 0.021328
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.624706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530549088 6.8859743491
2 0.4227466058 11.5035203128
3 0.5954477654 16.2029579219
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.247463518751402
@@ 2 2 -124.077771821774562
@@ 2 3 -123.905070662111655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2200 %
Double Excitation Contribution : 5.7800 %
||T1||/||T2|| : 4.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.936035 |
| 2 1 | 2 5 | 62 | | 0.232273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095756 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049755 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.060829 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102993 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7885 %
Double Excitation Contribution : 9.2115 %
||T1||/||T2|| : 3.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.222036 |
| 2 1 | 2 5 | 62 | | 0.915371 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088944 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.219347 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067976 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070803 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190566
Printed all double excitations greater than 0.060701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0794 %
Double Excitation Contribution : 82.9206 %
||T1||/||T2|| : 0.4538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.327509 |
| 2 1 | 1 4 | 46 | | 0.113314 |
| 2 1 | 3 5 | 63 | | -0.197566 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.692629 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.495032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.082654
Printed all double excitations greater than 0.182122
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= 0.595448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253131 6.888035
2 0.422815 11.505375
3 0.595862 16.214224
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= 0.595862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253130 6.888010
2 0.422814 11.505352
3 0.595856 16.214069
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.904662335954015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2272 %
Double Excitation Contribution : 5.7728 %
||T1||/||T2|| : 4.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.936051 |
| 2 1 | 2 5 | 62 | | 0.232347 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095643 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049708 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.060810 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102957 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8029 %
Double Excitation Contribution : 9.1971 %
||T1||/||T2|| : 3.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.222123 |
| 2 1 | 2 5 | 62 | | 0.915424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088783 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.219182 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067946 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070783 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190581
Printed all double excitations greater than 0.060653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2644 %
Double Excitation Contribution : 82.7356 %
||T1||/||T2|| : 0.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.329768 |
| 2 1 | 1 4 | 46 | | 0.114206 |
| 2 1 | 3 5 | 63 | | -0.197775 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.691611 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.494702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.083101
Printed all double excitations greater than 0.181918
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= 0.422814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253543 6.899269
2 0.423185 11.515450
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= 0.423185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253543 6.899248
2 0.423184 11.515432
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 -124.077334072835839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2715 %
Double Excitation Contribution : 5.7285 %
||T1||/||T2|| : 4.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.936165 |
| 2 1 | 2 5 | 62 | | 0.232807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095044 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049630 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.060701 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102767 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194187
Printed all double excitations greater than 0.047869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8952 %
Double Excitation Contribution : 9.1048 %
||T1||/||T2|| : 3.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.222611 |
| 2 1 | 2 5 | 62 | | 0.915787 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087939 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.218034 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067446 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070685 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.190678
Printed all double excitations greater than 0.060348
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253898 6.908926
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253898 6.908909
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 -124.246620694897075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3087 %
Double Excitation Contribution : 5.6913 %
||T1||/||T2|| : 4.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.936289 |
| 2 1 | 2 5 | 62 | | 0.233083 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094539 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049573 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.060610 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102605 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047713
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.613850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1531315313 4.1669209337
2 0.4048814282 11.0173841022
3 0.5898533017 16.0507248206
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.347386896202451
@@ 2 2 -124.095636999334715
@@ 2 3 -123.910665125813154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4003 %
Double Excitation Contribution (+/-): 0.0787 % / 0.5210 %
||T1||/||T2|| : 12.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.891872 |
| 2 1 | 2 5 | 62 | | 0.440482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027106 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023313 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8088 %
Double Excitation Contribution (+/-): 0.1249 % / 1.0664 %
||T1||/||T2|| : 9.1075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.433029 |
| 2 1 | 2 5 | 62 | | 0.888040 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045492 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039485 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035371 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.033033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5366 %
Double Excitation Contribution (+/-): 0.8745 % / 57.5889 %
||T1||/||T2|| : 0.8429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.626015 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.591240 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.387294 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.169659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.128898
Printed all double excitations greater than 0.152923
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= 0.589853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153159 4.167674
2 0.404933 11.018783
3 0.590192 16.059953
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= 0.590192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153159 4.167664
2 0.404932 11.018771
3 0.590190 16.059878
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.910328764430233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4005 %
Double Excitation Contribution (+/-): 0.0787 % / 0.5209 %
||T1||/||T2|| : 12.8761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.891847 |
| 2 1 | 2 5 | 62 | | 0.440534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027097 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023312 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8100 %
Double Excitation Contribution (+/-): 0.1246 % / 1.0654 %
||T1||/||T2|| : 9.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.433087 |
| 2 1 | 2 5 | 62 | | 0.888019 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045474 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039478 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035373 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.032990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9070 %
Double Excitation Contribution (+/-): 0.8655 % / 57.2275 %
||T1||/||T2|| : 0.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.628825 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.589255 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.386306 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.169224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.129471
Printed all double excitations greater than 0.152438
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= 0.404932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153430 4.175029
2 0.405318 11.029252
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= 0.405318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153429 4.175019
2 0.405317 11.029240
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.095201317811558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4063 %
Double Excitation Contribution (+/-): 0.0779 % / 0.5159 %
||T1||/||T2|| : 12.9391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.891685 |
| 2 1 | 2 5 | 62 | | 0.440908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026930 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023244 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8231 %
Double Excitation Contribution (+/-): 0.1224 % / 1.0545 %
||T1||/||T2|| : 9.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | -0.433595 |
| 2 1 | 2 5 | 62 | | 0.887838 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045288 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039424 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035335 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021770 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.032516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021697
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153733 4.183281
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153733 4.183275
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 -124.346785910619062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4125 %
Double Excitation Contribution (+/-): 0.0771 % / 0.5104 %
||T1||/||T2|| : 13.0083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.891510 |
| 2 1 | 2 5 | 62 | | 0.441313 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026747 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023178 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015330
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.624706
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2530549088 6.8859743491
2 0.4227466058 11.5035203128
3 0.5954477654 16.2029579219
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.247463518751402
@@ 3 2 -124.077771821774562
@@ 3 3 -123.905070662111655
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2200 %
Double Excitation Contribution : 5.7800 %
||T1||/||T2|| : 4.0375
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.936035 |
| 3 1 | 2 5 | 62 | | 0.232273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095756 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049755 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060829 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102993 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048083
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7885 %
Double Excitation Contribution : 9.2115 %
||T1||/||T2|| : 3.1394
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.222036 |
| 3 1 | 2 5 | 62 | | 0.915371 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088944 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.219347 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067976 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070803 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190566
Printed all double excitations greater than 0.060701
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.0794 %
Double Excitation Contribution : 82.9206 %
||T1||/||T2|| : 0.4538
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.327509 |
| 3 1 | 1 4 | 46 | | 0.113314 |
| 3 1 | 3 5 | 63 | | -0.197566 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.692629 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.495032 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.082654
Printed all double excitations greater than 0.182122
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= 0.595448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253131 6.888035
2 0.422815 11.505375
3 0.595862 16.214224
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= 0.595862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253130 6.888010
2 0.422814 11.505352
3 0.595856 16.214069
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.904662335954001
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2272 %
Double Excitation Contribution : 5.7728 %
||T1||/||T2|| : 4.0401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.936051 |
| 3 1 | 2 5 | 62 | | 0.232347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095643 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049708 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060810 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102957 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.194141
Printed all double excitations greater than 0.048053
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8029 %
Double Excitation Contribution : 9.1971 %
||T1||/||T2|| : 3.1421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.222123 |
| 3 1 | 2 5 | 62 | | 0.915424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.088783 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.219182 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067946 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070783 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.190581
Printed all double excitations greater than 0.060653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2644 %
Double Excitation Contribution : 82.7356 %
||T1||/||T2|| : 0.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.329768 |
| 3 1 | 1 4 | 46 | | 0.114206 |
| 3 1 | 3 5 | 63 | | -0.197775 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.691611 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.494702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.083101
Printed all double excitations greater than 0.181918
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= 0.422814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253543 6.899269
2 0.423185 11.515450
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= 0.423185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253543 6.899248
2 0.423184 11.515432
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 -124.077334072835839
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2715 %
Double Excitation Contribution : 5.7285 %
||T1||/||T2|| : 4.0567
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.936165 |
| 3 1 | 2 5 | 62 | | 0.232807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.095044 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049630 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060701 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102767 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.194187
Printed all double excitations greater than 0.047869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8952 %
Double Excitation Contribution : 9.1048 %
||T1||/||T2|| : 3.1596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.222611 |
| 3 1 | 2 5 | 62 | | 0.915787 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.087939 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.218034 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.067446 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.070685 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.063067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.190678
Printed all double excitations greater than 0.060348
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253898 6.908926
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.253898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.253898 6.908909
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 -124.246620694897075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3087 %
Double Excitation Contribution : 5.6913 %
||T1||/||T2|| : 4.0707
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.936289 |
| 3 1 | 2 5 | 62 | | 0.233083 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094539 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.049573 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.060610 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.102605 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9799
Printed all single excitations greater than 0.194225
Printed all double excitations greater than 0.047713
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.613850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1531315313 4.1669209337
2 0.4048814282 11.0173841022
3 0.5898533017 16.0507248204
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.347386896202977
@@ 3 2 -124.095636999335426
@@ 3 3 -123.910665125821410
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4003 %
Double Excitation Contribution (+/-): 0.0787 % / 0.5210 %
||T1||/||T2|| : 12.8749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.891872 |
| 3 1 | 2 5 | 62 | | 0.440482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027106 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023313 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199399
Printed all double excitations greater than 0.015488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0174 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8088 %
Double Excitation Contribution (+/-): 0.1249 % / 1.0664 %
||T1||/||T2|| : 9.1075
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.433029 |
| 3 1 | 2 5 | 62 | | 0.888040 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.033033 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045492 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039485 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198805
Printed all double excitations greater than 0.021829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.5366 %
Double Excitation Contribution (+/-): 0.8745 % / 57.5889 %
||T1||/||T2|| : 0.8429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.626015 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.591240 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.387294 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.169659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.128898
Printed all double excitations greater than 0.152923
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= 0.589853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153159 4.167674
2 0.404933 11.018783
3 0.590192 16.059953
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= 0.590192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153159 4.167664
2 0.404932 11.018771
3 0.590190 16.059878
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.910328764425998
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4005 %
Double Excitation Contribution (+/-): 0.0787 % / 0.5209 %
||T1||/||T2|| : 12.8761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.891847 |
| 3 1 | 2 5 | 62 | | 0.440534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027097 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023312 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0188 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8100 %
Double Excitation Contribution (+/-): 0.1246 % / 1.0654 %
||T1||/||T2|| : 9.1124
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.433087 |
| 3 1 | 2 5 | 62 | | 0.888019 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.032990 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045474 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039478 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.9070 %
Double Excitation Contribution (+/-): 0.8655 % / 57.2275 %
||T1||/||T2|| : 0.8493
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.628825 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.589255 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.386306 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.169224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.129471
Printed all double excitations greater than 0.152438
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= 0.404932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153430 4.175029
2 0.405318 11.029252
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= 0.405318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153429 4.175019
2 0.405317 11.029240
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.095201317811387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4063 %
Double Excitation Contribution (+/-): 0.0779 % / 0.5159 %
||T1||/||T2|| : 12.9391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.891685 |
| 3 1 | 2 5 | 62 | | 0.440908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026930 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023244 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015411
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8231 %
Double Excitation Contribution (+/-): 0.1224 % / 1.0545 %
||T1||/||T2|| : 9.1636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | -0.433595 |
| 3 1 | 2 5 | 62 | | 0.887838 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.032516 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045288 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.039424 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.035335 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.021770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021697
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153733 4.183281
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.153733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.153733 4.183275
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 -124.346785910619033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1833 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4125 %
Double Excitation Contribution (+/-): 0.0771 % / 0.5104 %
||T1||/||T2|| : 13.0083
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.891510 |
| 3 1 | 2 5 | 62 | | 0.441313 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026747 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.023178 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9956
Printed all single excitations greater than 0.199412
Printed all double excitations greater than 0.015330
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.548091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4390555142 11.9473082877
2 0.5335201194 14.5178209540
3 0.5417863525 14.7427565971
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.061462913285226
@@ 4 2 -123.966998308085365
@@ 4 3 -123.958732075052993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8846 %
Double Excitation Contribution : 84.1154 %
||T1||/||T2|| : 0.4346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.148655 |
| 3 2 | 1 1 | 31 | | -0.148655 |
| 4 1 | 1 5 | 25 | | -0.319678 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.722764 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.374970 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.374970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.079711
Printed all double excitations greater than 0.183429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6618 %
Double Excitation Contribution : 8.3382 %
||T1||/||T2|| : 3.3156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.615473 |
| 2 3 | 2 1 | 47 | | -0.267998 |
| 3 2 | 1 1 | 31 | | 0.615473 |
| 3 2 | 2 1 | 32 | | 0.267998 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.063865 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.063865 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.063865 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.063865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191480
Printed all double excitations greater than 0.057752
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1939 %
Double Excitation Contribution : 12.8061 %
||T1||/||T2|| : 2.6094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.593223 |
| 2 3 | 2 1 | 47 | | 0.256659 |
| 3 2 | 1 1 | 31 | | 0.593223 |
| 3 2 | 2 1 | 32 | | 0.256659 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.176213 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.084135 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.084135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.186755
Printed all double excitations greater than 0.071571
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= 0.541786
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439121 11.949098
2 0.533535 14.518214
3 0.541800 14.743133
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.958718237281843
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.8923 %
Double Excitation Contribution : 84.1077 %
||T1||/||T2|| : 0.4347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.148714 |
| 3 2 | 1 1 | 31 | | -0.148714 |
| 4 1 | 1 5 | 25 | | -0.319731 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.722716 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.374967 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.374967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.079730
Printed all double excitations greater than 0.183421
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6678 %
Double Excitation Contribution : 8.3322 %
||T1||/||T2|| : 3.3169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.615498 |
| 2 3 | 2 1 | 47 | | -0.267997 |
| 3 2 | 1 1 | 31 | | 0.615498 |
| 3 2 | 2 1 | 32 | | 0.267997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.063824 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.063824 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.063824 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.063824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191487
Printed all double excitations greater than 0.057731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1956 %
Double Excitation Contribution : 12.8044 %
||T1||/||T2|| : 2.6096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.593225 |
| 2 3 | 2 1 | 47 | | 0.256657 |
| 3 2 | 1 1 | 31 | | 0.593225 |
| 3 2 | 2 1 | 32 | | 0.256657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.176282 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.084178 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.084178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.186757
Printed all double excitations greater than 0.071566
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= 0.533535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.439207 11.951426
2 0.533551 14.518662
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.966967389800431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 15.9068 %
Double Excitation Contribution : 84.0932 %
||T1||/||T2|| : 0.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.148759 |
| 3 2 | 1 1 | 31 | | -0.148759 |
| 4 1 | 1 5 | 25 | | -0.319906 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.722619 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.374970 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.374970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.079767
Printed all double excitations greater than 0.183405
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6766 %
Double Excitation Contribution : 8.3234 %
||T1||/||T2|| : 3.3188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.615533 |
| 2 3 | 2 1 | 47 | | -0.267998 |
| 3 2 | 1 1 | 31 | | 0.615533 |
| 3 2 | 2 1 | 32 | | 0.267998 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.063762 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.063762 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.063762 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.063762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191496
Printed all double excitations greater than 0.057701
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.439207
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440151 11.977127
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.440151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.440142 11.976881
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.060376119774389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0701 %
Double Excitation Contribution : 83.9299 %
||T1||/||T2|| : 0.4376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.149605 |
| 3 2 | 1 1 | 31 | | -0.149605 |
| 4 1 | 1 5 | 25 | | -0.321478 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.721553 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.374925 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.374925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.080175
Printed all double excitations greater than 0.183227
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.548277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4324591151 11.7678111360
2 0.5172369542 14.0747334896
3 0.5403150717 14.7027210114
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.068059312437867
@@ 4 2 -123.983281473286908
@@ 4 3 -123.960203355796963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5443 %
Double Excitation Contribution (+/-): 0.9436 % / 80.5121 %
||T1||/||T2|| : 0.4771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.277507 |
| 2 3 | 2 1 | 47 | | 0.120748 |
| 3 2 | 1 1 | 31 | | -0.277507 |
| 3 2 | 2 1 | 32 | | -0.120748 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.697310 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.370856 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.370856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.086126
Printed all double excitations greater than 0.180506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5491 %
Double Excitation Contribution (+/-): 0.5579 % / 1.8930 %
||T1||/||T2|| : 6.3088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.621138 |
| 2 3 | 2 1 | 47 | | 0.278212 |
| 3 2 | 1 1 | 31 | | 0.621138 |
| 3 2 | 2 1 | 32 | | 0.278212 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010152 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010152 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006717 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.016488 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.010585 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.009089 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.010528 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.006611 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.016493 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.010121 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.006611 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.016493 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.010121 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006717 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.009089 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.016488 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.010528 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.010585 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007757 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.006522 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008379 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.022286 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.023746 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.007767 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.012871 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.020634 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.014751 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007746 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.008126 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008656 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.007784 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.007155 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025583 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014924 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.011406 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.014083 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011114 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012711 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015493 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.020232 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.013503 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.007646 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011602 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009074 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.009697 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006773 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.008780 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.011265 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.010782 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.012477 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025583 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014924 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.014083 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012711 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031122 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.017089 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.017093 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.017136 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007172 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015493 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.020232 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.013503 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.007646 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011602 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009074 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.009697 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.013572 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009763 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.007483 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011114 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007757 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.006522 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.007494 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.013572 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009763 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.007483 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008379 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.022286 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.023746 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.007767 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.012871 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.020634 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.014751 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007746 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.008126 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008656 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.007784 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.007155 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.011406 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006773 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.008780 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.011265 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.010782 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.012477 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.031122 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.017089 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.017093 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.017136 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007172 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.011742 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010450 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.006447 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.007494 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.011742 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010450 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.006447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197534
Printed all double excitations greater than 0.006262
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5100 %
Double Excitation Contribution (+/-): 0.5682 % / 3.9218 %
||T1||/||T2|| : 4.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.627529 |
| 2 3 | 2 1 | 47 | | 0.273992 |
| 3 2 | 1 1 | 31 | | -0.627529 |
| 3 2 | 2 1 | 32 | | -0.273992 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.103557 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.051149 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.051149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195458
Printed all double excitations greater than 0.042379
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= 0.540315
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432555 11.770411
2 0.517249 14.075053
3 0.540332 14.703179
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.960186521098009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7704 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5678 %
Double Excitation Contribution (+/-): 0.9429 % / 80.4893 %
||T1||/||T2|| : 0.4775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.277675 |
| 2 3 | 2 1 | 47 | | 0.120844 |
| 3 2 | 1 1 | 31 | | -0.277675 |
| 3 2 | 2 1 | 32 | | -0.120844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.697190 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.370829 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.370829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.086181
Printed all double excitations greater than 0.180480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5512 %
Double Excitation Contribution (+/-): 0.5575 % / 1.8913 %
||T1||/||T2|| : 6.3116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.621150 |
| 2 3 | 2 1 | 47 | | 0.278209 |
| 3 2 | 1 1 | 31 | | 0.621150 |
| 3 2 | 2 1 | 32 | | 0.278209 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010151 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010151 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006714 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.016481 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.010582 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.009085 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.010524 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.006610 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.016487 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.010118 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.006610 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.016487 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.010118 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006714 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.009085 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.016481 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.010524 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.010582 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007754 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.006520 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008377 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.022280 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.023736 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.007763 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.012866 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.020624 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.014743 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007744 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.008124 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006261 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008654 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.007782 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.007153 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025559 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014912 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.011398 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.014078 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011109 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012707 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015491 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.020226 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.013496 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.007642 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011597 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009070 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.009695 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006769 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.008773 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.011258 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.010778 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.012473 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025559 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014912 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.014078 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012707 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031098 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.017077 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.017089 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.017132 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007170 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015491 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.020226 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.013496 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.007642 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011597 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009070 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.009695 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.013562 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009756 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.007481 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011109 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007754 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.006520 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.007491 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.013562 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009756 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.007481 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008377 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.022280 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.023736 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.007763 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.012866 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.020624 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.014743 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007744 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.008124 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006261 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008654 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.007782 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.007153 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.011398 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006769 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.008773 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.011258 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.010778 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.012473 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.031098 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.017077 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.017089 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.017132 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007170 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.011733 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010443 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.006445 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.007491 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.011733 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010443 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.006445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197536
Printed all double excitations greater than 0.006259
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5100 %
Double Excitation Contribution (+/-): 0.5677 % / 3.9222 %
||T1||/||T2|| : 4.6121
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.627532 |
| 2 3 | 2 1 | 47 | | 0.273989 |
| 3 2 | 1 1 | 31 | | -0.627532 |
| 3 2 | 2 1 | 32 | | -0.273989 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.103629 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.051190 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.051190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.195458
Printed all double excitations greater than 0.042379
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= 0.517249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.432825 11.777772
2 0.517275 14.075758
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.983243841224251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.6252 %
Double Excitation Contribution (+/-): 0.9393 % / 80.4356 %
||T1||/||T2|| : 0.4784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.278096 |
| 2 3 | 2 1 | 47 | | 0.121051 |
| 3 2 | 1 1 | 31 | | -0.278096 |
| 3 2 | 2 1 | 32 | | -0.121051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.696887 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.370786 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.370786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.086314
Printed all double excitations greater than 0.180416
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5589 %
Double Excitation Contribution (+/-): 0.5560 % / 1.8851 %
||T1||/||T2|| : 6.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.621188 |
| 2 3 | 2 1 | 47 | | 0.278202 |
| 3 2 | 1 1 | 31 | | 0.621188 |
| 3 2 | 2 1 | 32 | | 0.278202 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.010146 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.010146 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | 0.006697 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.016458 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.010567 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | 0.009070 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | -0.010512 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (+) 6583 | 0.006603 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.016462 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.010105 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (+) 8161 | 0.006603 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.016462 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.010105 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | -0.006697 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | -0.009070 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.016458 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | -0.010512 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.010567 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007739 |
| 4 1 1 1 | 5 15 3 3 | 17 69 | (-) 15761 | 0.006510 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | 0.008377 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.022231 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.023676 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | -0.007742 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.012842 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.020589 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.014712 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | 0.007737 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (-) 16728 | -0.008117 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006257 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008649 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.007777 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.007149 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.025470 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.014866 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.011379 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.014061 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011102 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.012703 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.015464 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.020184 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.013471 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.007630 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | -0.011578 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | 0.009052 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | -0.009687 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | -0.006756 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | 0.008757 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | -0.011242 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | -0.010774 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | 0.012469 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.025470 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.014866 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.014061 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.012703 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.031008 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.017032 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.017070 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.017126 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.007163 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.015464 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.020184 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.013471 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.007630 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | -0.011578 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | 0.009052 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | -0.009687 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.013521 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.009733 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.007473 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011102 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007739 |
| 3 1 2 1 | 2 15 1 3 | 32 69 | (-) 15776 | 0.006510 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | 0.007488 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.013521 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.009733 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.007473 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | 0.008377 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.022231 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.023676 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | -0.007742 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.012842 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.020589 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.014712 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | 0.007737 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (-) 19203 | -0.008117 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006257 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008649 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.007777 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.007149 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.011379 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | -0.006756 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | 0.008757 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | -0.011242 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | -0.010774 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | 0.012469 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.031008 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.017032 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.017070 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.017126 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.007163 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.011693 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.010419 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | -0.006437 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | 0.007488 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.011693 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.010419 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | -0.006437 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.197544
Printed all double excitations greater than 0.006250
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.432825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433791 11.804061
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.433791
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.433783 11.803827
Converged root to diff. 0.000009 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.066735755640394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8775 %
Double Excitation Contribution (+/-): 0.9285 % / 80.1940 %
||T1||/||T2|| : 0.4824
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.279952 |
| 2 3 | 2 1 | 47 | | 0.121927 |
| 3 2 | 1 1 | 31 | | -0.279952 |
| 3 2 | 2 1 | 32 | | -0.121927 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.695612 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.370483 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.370483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.086896
Printed all double excitations greater than 0.180136
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1292575493
Total MP2 energy: -124.4769837068
Total CC2 energy: -124.4809230952
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3402058 | 9.25747 | 74666.547 | 97.33 |
| ^1A1 | 2 | 0.4073148 | 11.08360 | 89395.271 | 97.75 |
| ^1A1 | 3 | 0.5356739 | 14.57643 | 117566.839 | 95.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3050020 | 8.29953 | 66940.202 | 99.45 |
| ^3A1 | 2 | 0.3522064 | 9.58402 | 77300.379 | 99.68 |
| ^3A1 | 3 | 0.5014337 | 13.64471 | 110051.976 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2565855 | 6.98205 | 56314.001 | 97.18 |
| ^1B1 | 2 | 0.4293644 | 11.68360 | 94234.589 | 97.01 |
| ^1B1 | 3 | 0.6255119 | 17.02104 | 137283.988 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1486348 | 4.04456 | 32621.575 | 99.70 |
| ^3B1 | 2 | 0.4056324 | 11.03782 | 89026.018 | 99.50 |
| ^3B1 | 3 | 0.6048981 | 16.46011 | 132759.787 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2565855 | 6.98205 | 56314.001 | 97.18 |
| ^1B2 | 2 | 0.4293644 | 11.68360 | 94234.589 | 97.01 |
| ^1B2 | 3 | 0.6255119 | 17.02104 | 137283.988 | 94.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1486348 | 4.04456 | 32621.575 | 99.70 |
| ^3B2 | 2 | 0.4056324 | 11.03782 | 89026.018 | 99.50 |
| ^3B2 | 3 | 0.6048981 | 16.46011 | 132759.787 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5344769 | 14.54386 | 117304.117 | 94.99 |
| ^1A2 | 2 | 0.5356737 | 14.57642 | 117566.787 | 94.40 |
| ^1A2 | 3 | 0.6186378 | 16.83399 | 135775.295 | 94.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5177152 | 14.08775 | 113625.352 | 98.48 |
| ^3A2 | 2 | 0.5335763 | 14.51935 | 117106.453 | 98.21 |
| ^3A2 | 3 | 0.6029714 | 16.40769 | 132336.934 | 99.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1407172723
2 ^1A1 -124.0736082651
3 ^1A1 -123.9452491564
1 ^3A1 -124.1759210911
2 ^3A1 -124.1287166486
3 ^3A1 -123.9794893944
1 ^1B1 -124.2243376229
2 ^1B1 -124.0515587135
3 ^1B1 -123.8554112133
1 ^3B1 -124.3322882609
2 ^3B1 -124.0752907053
3 ^3B1 -123.8760249897
1 ^1B2 -124.2243376229
2 ^1B2 -124.0515587135
3 ^1B2 -123.8554112133
1 ^3B2 -124.3322882609
2 ^3B2 -124.0752907053
3 ^3B2 -123.8760249897
1 ^1A2 -123.9464462052
2 ^1A2 -123.9452493943
3 ^1A2 -123.8622853266
1 ^3A2 -123.9632078928
2 ^3A2 -123.9473468309
3 ^3A2 -123.8779516499
Total SCF energy: -124.1292575493
Total RSTAR energy: -124.4809230952
Total CCSD energy: -124.4894060049
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3416037 | 9.29551 | 74973.339 | 95.49 |
| ^1A1 | 2 | 0.4027491 | 10.95936 | 88393.215 | 93.79 |
| ^1A1 | 3 | 0.4701938 | 12.79462 | 103195.616 | 31.87 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3089393 | 8.40667 | 67804.347 | 99.06 |
| ^3A1 | 2 | 0.3573367 | 9.72363 | 78426.335 | 99.34 |
| ^3A1 | 3 | 0.5017084 | 13.65218 | 110112.275 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2559528 | 6.96483 | 56175.150 | 94.94 |
| ^1B1 | 2 | 0.4260227 | 11.59267 | 93501.185 | 92.29 |
| ^1B1 | 3 | 0.6247056 | 16.99910 | 137107.020 | 56.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1535227 | 4.17756 | 33694.328 | 99.49 |
| ^3B1 | 2 | 0.4077600 | 11.09571 | 89492.981 | 99.00 |
| ^3B1 | 3 | 0.6138499 | 16.70371 | 134724.489 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2559528 | 6.96483 | 56175.150 | 94.94 |
| ^1B2 | 2 | 0.4260227 | 11.59267 | 93501.185 | 92.29 |
| ^1B2 | 3 | 0.6247056 | 16.99910 | 137107.020 | 56.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1535227 | 4.17756 | 33694.328 | 99.49 |
| ^3B2 | 2 | 0.4077600 | 11.09571 | 89492.981 | 99.00 |
| ^3B2 | 3 | 0.6138499 | 16.70371 | 134724.489 | 97.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4701947 | 12.79465 | 103195.818 | 24.24 |
| ^1A2 | 2 | 0.5376746 | 14.63087 | 118005.934 | 94.18 |
| ^1A2 | 3 | 0.5480912 | 14.91432 | 120292.110 | 85.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4692847 | 12.76989 | 102996.096 | 36.16 |
| ^3A2 | 2 | 0.5198133 | 14.14484 | 114085.833 | 98.30 |
| ^3A2 | 3 | 0.5482768 | 14.91937 | 120332.837 | 93.83 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1478023365
2 ^1A1 -124.0866568812
3 ^1A1 -124.0192121796
1 ^3A1 -124.1804666634
2 ^3A1 -124.1320693252
3 ^3A1 -123.9876975582
1 ^1B1 -124.2334531866
2 ^1B1 -124.0633832551
3 ^1B1 -123.8647004485
1 ^3B1 -124.3358833477
2 ^3B1 -124.0816459783
3 ^3B1 -123.8755560613
1 ^1B2 -124.2334531866
2 ^1B2 -124.0633832551
3 ^1B2 -123.8647004485
1 ^3B2 -124.3358833476
2 ^3B2 -124.0816459783
3 ^3B2 -123.8755560610
1 ^1A2 -124.0192112583
2 ^1A2 -123.9517314015
3 ^1A2 -123.9413148190
1 ^3A2 -124.0201212598
2 ^3A2 -123.9695926966
3 ^3A2 -123.9411292520
Total SCF energy: -124.1292575493
Total RSTAR energy: -124.4894060049
Total CC3 energy: -124.5005184275
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3365862 | 9.15898 | 73872.127 | 94.64 |
| ^1A1 | 2 | 0.3997035 | 10.87649 | 87724.780 | 92.23 |
| ^1A1 | 3 | 0.4401432 | 11.97691 | 96600.261 | 21.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3045109 | 8.28616 | 66832.407 | 98.86 |
| ^3A1 | 2 | 0.3563335 | 9.69633 | 78206.159 | 99.24 |
| ^3A1 | 3 | 0.5004538 | 13.61804 | 109836.904 | 97.71 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2538977 | 6.90891 | 55724.111 | 94.31 |
| ^1B1 | 2 | 0.4231844 | 11.51543 | 92878.229 | 90.90 |
| ^1B1 | 3 | 0.5958561 | 16.21407 | 130775.295 | 17.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1537325 | 4.18327 | 33740.387 | 99.41 |
| ^3B1 | 2 | 0.4053171 | 11.02924 | 88956.822 | 98.82 |
| ^3B1 | 3 | 0.5901897 | 16.05988 | 129531.658 | 41.91 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2538977 | 6.90891 | 55724.111 | 94.31 |
| ^1B2 | 2 | 0.4231844 | 11.51543 | 92878.229 | 90.90 |
| ^1B2 | 3 | 0.5958561 | 16.21407 | 130775.295 | 17.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1537325 | 4.18327 | 33740.387 | 99.41 |
| ^3B2 | 2 | 0.4053171 | 11.02924 | 88956.822 | 98.82 |
| ^3B2 | 3 | 0.5901897 | 16.05988 | 129531.658 | 41.91 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4401423 | 11.97688 | 96600.070 | 16.07 |
| ^1A2 | 2 | 0.5335510 | 14.51866 | 117100.916 | 91.68 |
| ^1A2 | 3 | 0.5418002 | 14.74313 | 118911.396 | 87.20 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4337827 | 11.80383 | 95204.291 | 18.88 |
| ^3A2 | 2 | 0.5172746 | 14.07576 | 113528.648 | 97.56 |
| ^3A2 | 3 | 0.5403319 | 14.70318 | 118589.145 | 95.51 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1639322462
2 ^1A1 -124.1008149173
3 ^1A1 -124.0603752505
1 ^3A1 -124.1960075717
2 ^3A1 -124.1441849464
3 ^3A1 -124.0000646646
1 ^1B1 -124.2466206949
2 ^1B1 -124.0773340728
3 ^1B1 -123.9046623360
1 ^3B1 -124.3467859106
2 ^3B1 -124.0952013178
3 ^3B1 -123.9103287644
1 ^1B2 -124.2466206949
2 ^1B2 -124.0773340728
3 ^1B2 -123.9046623360
1 ^3B2 -124.3467859106
2 ^3B2 -124.0952013178
3 ^3B2 -123.9103287644
1 ^1A2 -124.0603761198
2 ^1A2 -123.9669673898
3 ^1A2 -123.9587182373
1 ^3A2 -124.0667357556
2 ^3A2 -123.9832438412
3 ^3A2 -123.9601865211
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 26428.574 2685.406
Date and time (Linux) : Wed Oct 9 16:26:22 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 20 minutes 30 seconds
Total wall time used in DALTON: 44 minutes 46 seconds
Date and time (Linux) : Wed Oct 9 16:26:22 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink