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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 15:32:26 2019
Host name : nazare063.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
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-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
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-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.84382991 Isotope 1
5 : 0.00000000 0.00000000 -1.45617009 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.4561700914
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8438299086
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.217108 0.000000
Max interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2171 Angstrom ( 2.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.217108
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 10.325287 0.000000 1.000000 0.000000
IC 10.325287 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 48945.76 MHz ( 1.632655 cm-1)
@ Nuclear repulsion energy : 19.565217391304 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 -0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 -0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.31361872 0.79713923 2.65897025
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.09 seconds
Total wall time used in HERMIT: 0.04 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.385064 -7.707069 -1.740876 -0.798485 -0.388773
-0.164834
Huckel EWMO eigenvalues for symmetry : 2
-0.773900 -0.266000
Huckel EWMO eigenvalues for symmetry : 3
-0.773900 -0.266000
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:32:26 2019
Host name : nazare063.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** 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 )
@ 1 -123.932943690 1.61D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.998752
@ MULPOP B 0.26; F -0.26;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.093323417 3.50D-01 -1.60D-01 5 1 1 0
Virial theorem: -V/T = 1.998526
@ MULPOP B 0.06; F -0.06;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.104514552 8.73D-02 -1.12D-02 5 1 1 0
Virial theorem: -V/T = 1.999385
@ MULPOP B 0.04; F -0.04;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -124.105475461 2.04D-02 -9.61D-04 5 1 1 0
Virial theorem: -V/T = 1.999200
@ MULPOP B 0.04; F -0.04;
-----------------------------------------------------------------------------
@ 5 -124.105517461 7.28D-03 -4.20D-05 5 1 1 0
Virial theorem: -V/T = 1.999379
@ MULPOP B 0.03; F -0.03;
-----------------------------------------------------------------------------
@ 6 -124.105520633 2.13D-03 -3.17D-06 5 1 1 0
Virial theorem: -V/T = 1.999271
@ MULPOP B 0.04; F -0.04;
-----------------------------------------------------------------------------
@ 7 -124.105520892 1.73D-04 -2.60D-07 5 1 1 0
Virial theorem: -V/T = 1.999293
@ MULPOP B 0.04; F -0.04;
-----------------------------------------------------------------------------
@ 8 -124.105520898 3.06D-05 -5.54D-09 5 1 1 0
Virial theorem: -V/T = 1.999291
@ MULPOP B 0.04; F -0.04;
-----------------------------------------------------------------------------
@ 9 -124.105520898 3.00D-06 -1.29D-10 5 1 1 0
Virial theorem: -V/T = 1.999292
@ MULPOP B 0.04; F -0.04;
-----------------------------------------------------------------------------
@ 10 -124.105520898 4.34D-07 -1.36D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.105520897960 4.34D-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 -26.39390768 -7.70852059 -1.72928740 -0.87483516 -0.39664171
0.24270593 0.45414474 0.75609724 0.88248389 1.20302444
1.68129840 1.72415527 2.30100151 3.90382863 4.55279407
8.03723137
2 B1 -0.76051026 0.11285375 0.47819586 1.05129529 1.51420052
4.11058340
3 B2 -0.76051026 0.11285375 0.47819586 1.05129529 1.51420052
4.11058340
4 A2 0.88248389 3.90382863
E(LUMO) : 0.11285375 au (symmetry 2)
- E(HOMO) : -0.39664171 au (symmetry 1)
------------------------------------------
gap : 0.50949546 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.031 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.105520897960
@ Nuclear repulsion: 19.565217391304
@ Electronic energy: -143.670738289264
@ Final gradient norm: 0.000000434025
Date and time (Linux) : Wed Oct 9 15:32:26 2019
Host name : nazare063.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0003 1.0020 -0.0207 -0.0010 -0.0163 -0.0966 -0.5576
2 B :s 0.0009 0.0119 0.2284 -0.4908 0.7178 -0.2464 -2.4458
3 B :s -0.0001 -0.0032 -0.1091 0.2579 0.2090 1.0014 3.3289
4 B :pz 0.0007 0.0116 0.2152 -0.3747 -0.5463 0.1594 0.7289
5 B :pz 0.0000 -0.0057 -0.1027 0.2137 0.1261 1.1124 -0.7865
6 B :dxx 0.0000 -0.0018 -0.0136 0.0160 0.0103 -0.0261 -0.1833
7 B :dyy 0.0000 -0.0018 -0.0136 0.0160 0.0103 -0.0261 -0.1833
8 B :dzz 0.0001 0.0011 0.0280 -0.0420 -0.0342 0.0038 -0.1838
9 F :s 1.0006 0.0003 -0.0006 -0.0030 -0.0033 0.0347 0.0089
10 F :s 0.0043 0.0038 0.9413 0.2397 -0.1076 -0.1931 -0.0068
11 F :s -0.0025 -0.0102 -0.1099 0.1945 0.0112 -0.7926 -0.0893
12 F :pz -0.0013 -0.0030 -0.1333 0.8823 0.2041 0.0549 -0.1005
13 F :pz 0.0013 0.0054 0.0549 -0.1066 -0.0234 0.0698 0.0339
14 F :dxx -0.0006 0.0002 -0.0001 0.0014 0.0015 0.0175 0.0046
15 F :dyy -0.0006 0.0002 -0.0001 0.0014 0.0015 0.0175 0.0046
16 F :dzz -0.0006 0.0007 0.0114 -0.0182 -0.0046 0.0097 0.0063
Orbital 8 9 10 11 12 13 14
1 B :s -0.1822 0.0000 -0.7127 0.0639 -0.1938 0.5405 0.0000
2 B :s -0.9716 -0.0000 -3.3327 -1.2190 0.4354 1.4492 0.0000
3 B :s 1.2292 0.0000 1.7502 -0.6918 0.9341 -0.7650 -0.0000
4 B :pz -1.0175 0.0000 -2.0683 1.1985 0.0412 1.8115 -0.0000
5 B :pz 1.1219 -0.0000 1.0916 -0.4464 0.3194 -0.3151 0.0000
6 B :dxx -0.2517 0.4987 0.3513 0.4563 -0.5428 0.1117 0.0553
7 B :dyy -0.2517 -0.4987 0.3513 0.4563 -0.5428 0.1117 -0.0553
8 B :dzz 0.3916 -0.0000 -0.3776 1.2054 0.0071 0.5784 -0.0000
9 F :s 0.0519 0.0000 0.0442 -0.1252 0.0823 0.7343 0.0000
10 F :s 0.3001 0.0000 0.5189 -0.6189 0.3057 2.8384 0.0000
11 F :s -0.7512 -0.0000 0.9075 -0.4822 -0.8855 -5.4488 -0.0000
12 F :pz -0.5745 -0.0000 0.1999 0.5406 1.2051 -0.0474 -0.0000
13 F :pz 0.2568 0.0000 -1.6273 0.0166 -1.4991 1.2468 0.0000
14 F :dxx 0.0189 0.0133 0.0311 -0.0208 0.0215 0.0979 -0.5016
15 F :dyy 0.0189 -0.0133 0.0311 -0.0208 0.0215 0.0979 0.5016
16 F :dzz -0.0054 -0.0000 -0.0268 -0.0531 0.0232 0.2466 0.0000
Orbital 15
1 B :s -0.5572
2 B :s -2.2907
3 B :s 1.2208
4 B :pz -1.6925
5 B :pz 0.7631
6 B :dxx 0.1236
7 B :dyy 0.1236
8 B :dzz -0.2473
9 F :s -0.3035
10 F :s -1.1711
11 F :s 2.4562
12 F :pz 0.0559
13 F :pz -1.0476
14 F :dxx -0.3105
15 F :dyy -0.3105
16 F :dzz 0.6112
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.2222 -0.5951 1.7141 0.1331 -0.2804 0.3405
2 B :px 0.0662 -0.5119 -1.7471 0.0965 -0.2018 -0.1209
3 B :dxz -0.0511 -0.0072 -0.0058 1.1707 -0.4298 0.3641
4 F :px -0.9273 0.3188 -0.1173 -0.3851 -1.3025 0.1141
5 F :px 0.0079 0.1389 0.0165 -0.2684 2.0053 -0.3922
6 F :dxz 0.0197 0.0063 -0.0249 -0.0282 0.0487 1.0346
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.2222 -0.5951 1.7141 0.1331 -0.2804 0.3405
2 B :py 0.0662 -0.5119 -1.7471 0.0965 -0.2018 -0.1209
3 B :dyz -0.0511 -0.0072 -0.0058 1.1707 -0.4298 0.3641
4 F :py -0.9273 0.3188 -0.1173 -0.3851 -1.3025 0.1141
5 F :py 0.0079 0.1389 0.0165 -0.2684 2.0053 -0.3922
6 F :dyz 0.0197 0.0063 -0.0249 -0.0282 0.0487 1.0346
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9974 -0.1106
2 F :dxy -0.0265 1.0032
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:32:26 2019
Host name : nazare063.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3635023525894354
Iter. 1: Coupled cluster CC2 energy : -124.3631871389898151
Iter. 2: Coupled cluster CC2 energy : -124.3668095555652826
Iter. 3: Coupled cluster CC2 energy : -124.3680676730170660
Iter. 4: Coupled cluster CC2 energy : -124.3680629581354395
Iter. 5: Coupled cluster CC2 energy : -124.3680563909060481
Iter. 6: Coupled cluster CC2 energy : -124.3680582128805270
Iter. 7: Coupled cluster CC2 energy : -124.3680584594996930
Iter. 8: Coupled cluster CC2 energy : -124.3680582937683852
Iter. 9: Coupled cluster CC2 energy : -124.3680582890261945
CC2 energy converged to within 0.10D-07 is -124.368058289026
Final 2-norm of the CC vector function: 8.43806993D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1055208980
Total MP2 energy: -124.3635023526
Total CC2 energy: -124.3680582890
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3934175428 10.7054359125
2 0.4698356513 12.7848784221
3 0.5261148259 14.3163126656
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.974640746210838
@@ 1 2 -123.898222637762743
@@ 1 3 -123.841943463144489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5171 %
Double Excitation Contribution : 2.4829 %
||T1||/||T2|| : 6.2671
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 | 45 | | 0.970600 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.040297 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.091555 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.035919 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.035918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.197502
Printed all double excitations greater than 0.031514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4429 %
Double Excitation Contribution : 4.5571 %
||T1||/||T2|| : 4.5764
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 | 56 | | -0.673241 |
| 3 3 | 1 1 | 61 | | 0.673243 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | 0.080566 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.080567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5423 %
Double Excitation Contribution : 6.4577 %
||T1||/||T2|| : 3.8060
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 | 46 | | 0.225939 |
| 2 2 | 1 1 | 56 | | 0.638744 |
| 3 3 | 1 1 | 61 | | 0.638744 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.082065 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.136169 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.082066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.193435
Printed all double excitations greater than 0.050824
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 61
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3478222560 9.4647250440
2 0.4387600888 11.9392693532
3 0.4552574462 12.3881852823
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.020236033056477
@@ 1 2 -123.929298200192974
@@ 1 3 -123.912800842853002
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5042 %
Double Excitation Contribution (+/-): 0.1318 % / 0.3640 %
||T1||/||T2|| : 14.1668
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 | 45 | | 0.974796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.030084 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.018183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5036 %
Double Excitation Contribution (+/-): 0.7637 % / 0.7327 %
||T1||/||T2|| : 8.1133
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 | 56 | | 0.675482 |
| 3 3 | 1 1 | 61 | | 0.675511 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.057774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.198498
Printed all double excitations greater than 0.024466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3473 %
Double Excitation Contribution (+/-): 0.4358 % / 1.2168 %
||T1||/||T2|| : 7.7141
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 | 56 | | -0.680600 |
| 3 3 | 1 1 | 61 | | 0.680593 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.066211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025711
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2521363276 6.8609784832
2 0.5351981648 14.5634828902
3 0.5783676033 15.7381830671
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.115921961439653
@@ 2 2 -123.832860124248498
@@ 2 3 -123.789690685760405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5760 %
Double Excitation Contribution : 2.4240 %
||T1||/||T2|| : 6.3446
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 | 21 | | 0.965998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051979 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.041662 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054508 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.045849 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046159 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197561
Printed all double excitations greater than 0.031138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1149 %
Double Excitation Contribution : 2.8851 %
||T1||/||T2|| : 5.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.950250 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.130301 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034357 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4003 %
Double Excitation Contribution : 5.5997 %
||T1||/||T2|| : 4.1059
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 | 16 | | 0.922276 |
| 2 1 | 2 5 | 22 | | 0.201850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.070942 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.103253 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047327
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347057076 3.6655287641
2 0.5099201893 13.8756341881
3 0.5514349490 15.0053082649
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.233352581450717
@@ 2 2 -123.858138099702444
@@ 2 3 -123.816623339993455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7343 %
Double Excitation Contribution (+/-): 0.0566 % / 0.2091 %
||T1||/||T2|| : 19.3746
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 | 21 | | 0.957546 |
| 2 1 | 2 5 | 22 | | -0.277098 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.018605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199734
Printed all double excitations greater than 0.010309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6716 %
Double Excitation Contribution (+/-): 0.0701 % / 0.2583 %
||T1||/||T2|| : 17.4206
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 | 21 | | 0.269445 |
| 2 1 | 2 5 | 22 | | 0.951012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.011908 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.011568 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014526 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.020236 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.012285 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1165 %
Double Excitation Contribution (+/-): 0.5917 % / 1.2918 %
||T1||/||T2|| : 7.2175
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 | 16 | | 0.945280 |
| 2 1 | 2 4 | 17 | | -0.243904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031347 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044134 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.040970 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.045889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027448
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2521363276 6.8609784832
2 0.5351981648 14.5634828902
3 0.5783676033 15.7381830671
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.115921961439653
@@ 3 2 -123.832860124248498
@@ 3 3 -123.789690685760419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5760 %
Double Excitation Contribution : 2.4240 %
||T1||/||T2|| : 6.3446
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 | 21 | | 0.965998 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051979 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.041662 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.054508 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.045849 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046159 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.045849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.197561
Printed all double excitations greater than 0.031138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1149 %
Double Excitation Contribution : 2.8851 %
||T1||/||T2|| : 5.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.950250 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.130301 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.034357 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | 0.038387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9605
Printed all single excitations greater than 0.197094
Printed all double excitations greater than 0.033971
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4003 %
Double Excitation Contribution : 5.5997 %
||T1||/||T2|| : 4.1059
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 | 16 | | 0.922276 |
| 3 1 | 2 5 | 22 | | 0.201850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.070942 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091753 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.103253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.194320
Printed all double excitations greater than 0.047327
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1347057076 3.6655287641
2 0.5099201893 13.8756341881
3 0.5514349490 15.0053082649
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.233352581450717
@@ 3 2 -123.858138099702444
@@ 3 3 -123.816623339993455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7343 %
Double Excitation Contribution (+/-): 0.0566 % / 0.2091 %
||T1||/||T2|| : 19.3746
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 | 21 | | 0.957546 |
| 3 1 | 2 5 | 22 | | -0.277098 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.018605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199734
Printed all double excitations greater than 0.010309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6716 %
Double Excitation Contribution (+/-): 0.0701 % / 0.2583 %
||T1||/||T2|| : 17.4206
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 | 21 | | 0.269445 |
| 3 1 | 2 5 | 22 | | 0.951012 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.011908 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.011568 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014526 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.020236 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.012285 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199671
Printed all double excitations greater than 0.011462
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1165 %
Double Excitation Contribution (+/-): 0.5917 % / 1.2918 %
||T1||/||T2|| : 7.2175
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 | 16 | | 0.945280 |
| 3 1 | 2 4 | 17 | | -0.243904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.031347 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.045889 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044134 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.040970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027448
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4692339372 12.7685049482
2 0.4698369653 12.7849141789
3 0.8201267496 22.3167840830
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.898824351873486
@@ 4 2 -123.898221323724599
@@ 4 3 -123.547931539469886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7071 %
Double Excitation Contribution : 5.2929 %
||T1||/||T2|| : 4.2300
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 | 16 | | -0.670088 |
| 3 2 | 1 1 | 11 | | 0.670088 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.073095 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.073095 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.073095 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.073095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9589
Printed all single excitations greater than 0.194635
Printed all double excitations greater than 0.046013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0731 %
Double Excitation Contribution : 5.9269 %
||T1||/||T2|| : 3.9840
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 | 16 | | 0.668392 |
| 3 2 | 1 1 | 11 | | 0.668392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.083605 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.076369 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.076369 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.083605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.193983
Printed all double excitations greater than 0.048690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2356 %
Double Excitation Contribution : 6.7644 %
||T1||/||T2|| : 3.7126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.665635 |
| 3 2 | 2 1 | 12 | | 0.665635 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.083911 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.077612 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.077612 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.083911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.193117
Printed all double excitations greater than 0.052017
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4552571995 12.3881785692
2 0.4676403669 12.7251416964
3 0.8199123823 22.3109508546
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.912801089552261
@@ 4 2 -123.900417922102946
@@ 4 3 -123.548145906678130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3473 %
Double Excitation Contribution (+/-): 0.4359 % / 1.2168 %
||T1||/||T2|| : 7.7142
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 | 16 | | 0.680598 |
| 3 2 | 1 1 | 11 | | 0.680598 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.034938 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031267 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031267 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.034938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.198340
Printed all double excitations greater than 0.025711
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1212 %
Double Excitation Contribution (+/-): 0.4602 % / 1.4187 %
||T1||/||T2|| : 7.2266
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 | 16 | | 0.682130 |
| 3 2 | 1 1 | 11 | | -0.682130 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.040847 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.033450 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033450 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.040847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198112
Printed all double excitations greater than 0.027414
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.3110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7236 %
Double Excitation Contribution (+/-): 0.6218 % / 1.6546 %
||T1||/||T2|| : 6.5520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.679040 |
| 3 2 | 2 1 | 12 | | 0.679040 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.031919 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.041815 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.038597 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.031919 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.038597 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.041815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.197710
Printed all double excitations greater than 0.030176
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3680582890261945
Iter. 1: Coupled cluster CCSD energy : -124.3697620812448577
Iter. 2: Coupled cluster CCSD energy : -124.3777955626771217
Iter. 3: Coupled cluster CCSD energy : -124.3786340731151370
Iter. 4: Coupled cluster CCSD energy : -124.3784300804636160
Iter. 5: Coupled cluster CCSD energy : -124.3784296678474846
Iter. 6: Coupled cluster CCSD energy : -124.3784012822260650
Iter. 7: Coupled cluster CCSD energy : -124.3783989631775597
Iter. 8: Coupled cluster CCSD energy : -124.3783985866294870
Iter. 9: Coupled cluster CCSD energy : -124.3783986342015311
Iter. 10: Coupled cluster CCSD energy : -124.3783985244946138
Iter. 11: Coupled cluster CCSD energy : -124.3783985294107595
CCSD energy converged to within 0.10D-07 is -124.378398529411
Final 2-norm of the CC vector function: 5.10404630D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1055208980
Total RSTAR energy: -124.3680582890
Total CCSD energy: -124.3783985294
+--------------------------------------------+
! 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: 3902
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 0.3962364636 10.7821426491
2 0.4464147866 12.1475642739
3 0.5000298042 13.6065031172
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.982162065808481
@@ 1 2 -123.931983742859373
@@ 1 3 -123.878368725259548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1750 %
Double Excitation Contribution : 4.8250 %
||T1||/||T2|| : 4.4413
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 | 45 | | 0.962658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055732 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.127472 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061009 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.048059 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.048059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195115
Printed all double excitations greater than 0.043932
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 56.3834 %
Double Excitation Contribution : 43.6166 %
||T1||/||T2|| : 1.1370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.168842 |
| 2 2 | 1 1 | 56 | | -0.502817 |
| 3 3 | 1 1 | 61 | | 0.502817 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.381410 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.228974 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.381410 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.228974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.150178
Printed all double excitations greater than 0.132086
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 63.0002 %
Double Excitation Contribution : 36.9998 %
||T1||/||T2|| : 1.3049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.163441 |
| 2 2 | 1 1 | 56 | | -0.533626 |
| 3 3 | 1 1 | 61 | | 0.533626 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.347362 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.205245 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.347362 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.205245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.158745
Printed all double excitations greater than 0.121655
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.3540751268 9.6348743140
2 0.4405064959 11.9867915072
3 0.4588646142 12.4863413168
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.024323402631111
@@ 1 2 -123.937892033502109
@@ 1 3 -123.919533915231540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0822 %
Double Excitation Contribution (+/-): 0.1605 % / 0.7573 %
||T1||/||T2|| : 10.3899
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 | 45 | | 0.974338 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.042639 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030923 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021597 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.019381 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021597 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.019381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.199080
Printed all double excitations greater than 0.019161
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3298 %
Double Excitation Contribution (+/-): 0.6797 % / 0.9906 %
||T1||/||T2|| : 7.6728
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 | 56 | | 0.673449 |
| 3 3 | 1 1 | 61 | | 0.673449 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.045351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.198323
Printed all double excitations greater than 0.025848
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2089 %
Double Excitation Contribution (+/-): 0.4245 % / 1.3666 %
||T1||/||T2|| : 7.4049
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 | 56 | | -0.678129 |
| 3 3 | 1 1 | 61 | | 0.678129 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.055766 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026766
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2523619411 6.8671177394
2 0.5245808167 14.2745701519
3 0.5861952551 15.9511843081
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.126036588305183
@@ 2 2 -123.853817712728883
@@ 2 3 -123.792203274328585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2112 %
Double Excitation Contribution : 4.7888 %
||T1||/||T2|| : 4.4589
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 | 21 | | 0.953535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092286 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053228 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.093082 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063044 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061272 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8585 %
Double Excitation Contribution : 11.1415 %
||T1||/||T2|| : 2.8241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.914328 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.283807 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.085891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.188530
Printed all double excitations greater than 0.066758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0025 %
Double Excitation Contribution : 8.9975 %
||T1||/||T2|| : 3.1803
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 | 16 | | 0.903960 |
| 2 1 | 2 4 | 17 | | -0.196074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062486 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.077328 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.065786 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.094667 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.123003 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.062546 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.060774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.190790
Printed all double excitations greater than 0.059992
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1423308411 3.8730192028
2 0.5152403787 14.0204039041
3 0.5590602418 15.2128030361
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.236067688285502
@@ 2 2 -123.863158150755723
@@ 2 3 -123.819338287610762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5287 %
Double Excitation Contribution (+/-): 0.0598 % / 0.4115 %
||T1||/||T2|| : 14.5317
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 | 21 | | 0.956543 |
| 2 1 | 2 5 | 22 | | -0.277142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020320 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026685 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019381 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1645 %
Double Excitation Contribution (+/-): 0.0930 % / 0.7425 %
||T1||/||T2|| : 10.8947
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 | 21 | | 0.268008 |
| 2 1 | 2 5 | 22 | | 0.953389 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020479 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020711 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034946 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033834 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026260 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032716 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.019366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8674 %
Double Excitation Contribution (+/-): 0.4985 % / 1.6341 %
||T1||/||T2|| : 6.7742
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 | 16 | | 0.945451 |
| 2 1 | 2 4 | 17 | | -0.256330 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035190 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035171 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031388 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.035722 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.030329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029207
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2523619411 6.8671177394
2 0.5245808167 14.2745701519
3 0.5861952551 15.9511843081
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.126036588305183
@@ 3 2 -123.853817712728883
@@ 3 3 -123.792203274328585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2112 %
Double Excitation Contribution : 4.7888 %
||T1||/||T2|| : 4.4589
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 | 21 | | 0.953535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092286 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.053228 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.093082 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063044 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061272 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8585 %
Double Excitation Contribution : 11.1415 %
||T1||/||T2|| : 2.8241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.914328 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.283807 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.085891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.188530
Printed all double excitations greater than 0.066758
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0025 %
Double Excitation Contribution : 8.9975 %
||T1||/||T2|| : 3.1803
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 | 16 | | 0.903960 |
| 3 1 | 2 4 | 17 | | -0.196074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062486 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.065786 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.077328 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.094667 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.062546 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.123003 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.060774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.190790
Printed all double excitations greater than 0.059992
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1423308411 3.8730192028
2 0.5152403787 14.0204039041
3 0.5590602418 15.2128030361
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.236067688285488
@@ 3 2 -123.863158150755723
@@ 3 3 -123.819338287610762
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5287 %
Double Excitation Contribution (+/-): 0.0598 % / 0.4115 %
||T1||/||T2|| : 14.5317
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 | 21 | | 0.956543 |
| 3 1 | 2 5 | 22 | | -0.277142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020320 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026685 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019381 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199528
Printed all double excitations greater than 0.013731
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1645 %
Double Excitation Contribution (+/-): 0.0930 % / 0.7425 %
||T1||/||T2|| : 10.8947
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 | 21 | | 0.268008 |
| 3 1 | 2 5 | 22 | | 0.953389 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.020479 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020711 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034946 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033834 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026260 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.019366 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018281
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8674 %
Double Excitation Contribution (+/-): 0.4985 % / 1.6341 %
||T1||/||T2|| : 6.7742
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 | 16 | | 0.945451 |
| 3 1 | 2 4 | 17 | | -0.256330 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.035171 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.035190 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.031388 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.035722 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.030329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9825
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029207
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.4464148012 12.1475646713
2 0.4741719889 12.9028761720
3 0.5000299271 13.6065064615
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.931983728255332
@@ 4 2 -123.904226540496012
@@ 4 3 -123.878368602359842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.4478 %
Double Excitation Contribution : 56.5522 %
||T1||/||T2|| : 0.8765
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 | 16 | | 0.441385 |
| 3 2 | 1 1 | 11 | | 0.441385 |
| 4 1 | 1 5 | 9 | | 0.148213 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.669625 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.201000 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.201000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.131830
Printed all double excitations greater than 0.150402
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2205 %
Double Excitation Contribution : 5.7795 %
||T1||/||T2|| : 4.0376
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 | 16 | | -0.666468 |
| 3 2 | 1 1 | 11 | | 0.666468 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.064230 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.064230 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.064230 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.064230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.194134
Printed all double excitations greater than 0.048081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 50.4618 %
Double Excitation Contribution : 49.5382 %
||T1||/||T2|| : 1.0093
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 | 16 | | 0.477581 |
| 3 2 | 1 1 | 11 | | 0.477581 |
| 4 1 | 1 5 | 9 | | -0.146274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.621762 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.183689 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.183689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.142073
Printed all double excitations greater than 0.140767
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.4329836811 11.7820853031
2 0.4588631666 12.4863019268
3 0.4898491338 13.3294729834
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.945414848310435
@@ 4 2 -123.919535362785211
@@ 4 3 -123.888549395658956
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.5998 %
Double Excitation Contribution (+/-): 0.7234 % / 38.6768 %
||T1||/||T2|| : 1.2402
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 | 16 | | 0.534657 |
| 3 2 | 1 1 | 11 | | -0.534657 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.557491 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.172889 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.172889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.155692
Printed all double excitations greater than 0.125539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2088 %
Double Excitation Contribution (+/-): 0.4245 % / 1.3667 %
||T1||/||T2|| : 7.4046
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 | 16 | | 0.678133 |
| 3 2 | 1 1 | 11 | | 0.678133 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.030932 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.030932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9600
Printed all single excitations greater than 0.198201
Printed all double excitations greater than 0.026767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7008 %
Double Excitation Contribution (+/-): 0.4507 % / 11.8486 %
||T1||/||T2|| : 2.6703
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 | 16 | | 0.642813 |
| 3 2 | 1 1 | 11 | | -0.642813 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.292017 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.089936 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.089936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.187297
Printed all double excitations greater than 0.070141
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3783985294107595
Iter. 1: Coupled cluster CC3 energy : -124.3850662346255831
Iter. 2: Coupled cluster CC3 energy : -124.3847107650763917
Iter. 3: Coupled cluster CC3 energy : -124.3851413742387280
Iter. 4: Coupled cluster CC3 energy : -124.3852144099570154
Iter. 5: Coupled cluster CC3 energy : -124.3852146500395861
Iter. 6: Coupled cluster CC3 energy : -124.3852139520235056
Iter. 7: Coupled cluster CC3 energy : -124.3852141431081577
Iter. 8: Coupled cluster CC3 energy : -124.3852141082270180
Iter. 9: Coupled cluster CC3 energy : -124.3852141151357955
CC3 energy converged to within 0.10D-07 is -124.385214115136
Final 2-norm of the CC vector function: 5.31856365D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1055208980
Total RSTAR energy: -124.3783985294
Total CC3 energy: -124.3852141151
+--------------------------------------------+
! 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: 3902
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= 0.500030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3890728218 10.5872100400
2 0.4271271002 11.6227196293
3 0.4879025227 13.2765030024
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.996141293323930
@@ 1 2 -123.958087014962601
@@ 1 3 -123.897311592429176
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1461 %
Double Excitation Contribution : 5.8539 %
||T1||/||T2|| : 4.0103
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 | 45 | | 0.958879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060464 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130483 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061416 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059984 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050073 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059984 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050073 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055419 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194058
Printed all double excitations greater than 0.048390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4281 %
Double Excitation Contribution : 66.5719 %
||T1||/||T2|| : 0.7086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.195696 |
| 2 2 | 1 1 | 56 | | -0.373315 |
| 3 3 | 1 1 | 61 | | 0.373315 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.483637 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280709 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.483637 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.115634
Printed all double excitations greater than 0.163183
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.9169 %
Double Excitation Contribution : 21.0831 %
||T1||/||T2|| : 1.9347
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 | 56 | | -0.605513 |
| 3 3 | 1 1 | 61 | | 0.605513 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.229099 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.129789 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.229099 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.129789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.177670
Printed all double excitations greater than 0.091833
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= 0.487903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389127 10.588680
2 0.427241 11.625815
3 0.487945 13.277671
Converged root to diff. -0.000043 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.897268673133226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1493 %
Double Excitation Contribution : 5.8507 %
||T1||/||T2|| : 4.0115
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 | 45 | | 0.958889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060446 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130474 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061417 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059945 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.050051 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059945 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.050051 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055405 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4975 %
Double Excitation Contribution : 66.5025 %
||T1||/||T2|| : 0.7097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.195670 |
| 2 2 | 1 1 | 56 | | -0.373758 |
| 3 3 | 1 1 | 61 | | 0.373758 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.483347 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280618 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.483347 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.115754
Printed all double excitations greater than 0.163098
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8858 %
Double Excitation Contribution : 21.1142 %
||T1||/||T2|| : 1.9329
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 | 56 | | -0.605387 |
| 3 3 | 1 1 | 61 | | 0.605387 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.229456 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.130043 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.229457 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.130043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.177635
Printed all double excitations greater than 0.091900
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= 0.427241
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389398 10.596063
2 0.427776 11.640381
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= 0.427776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389396 10.596011
2 0.427773 11.640290
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.957441312127955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1740 %
Double Excitation Contribution : 5.8260 %
||T1||/||T2|| : 4.0205
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 | 45 | | 0.958995 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060351 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130439 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061427 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059571 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.049825 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059571 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.049825 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055254 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194087
Printed all double excitations greater than 0.048274
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8370 %
Double Excitation Contribution : 66.1630 %
||T1||/||T2|| : 0.7151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.195496 |
| 2 2 | 1 1 | 56 | | -0.375943 |
| 3 3 | 1 1 | 61 | | 0.375943 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.481961 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.280103 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.481961 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.280103 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9708
Printed all single excitations greater than 0.116339
Printed all double excitations greater than 0.162681
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389396
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389557 10.600397
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.389557
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.389557 10.600382
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 -123.995657231491705
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1885 %
Double Excitation Contribution : 5.8115 %
||T1||/||T2|| : 4.0258
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 | 45 | | 0.959058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060304 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.130413 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.061445 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.059371 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.049705 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.059371 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.049705 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.055136 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.055136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.194102
Printed all double excitations greater than 0.048214
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.458865
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3473907053 9.4529819517
2 0.4423091415 12.0358439890
3 0.4593871851 12.5005611947
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.037823409879351
@@ 1 2 -123.942904973634498
@@ 1 3 -123.925826930044465
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8669 %
Double Excitation Contribution (+/-): 0.2071 % / 0.9260 %
||T1||/||T2|| : 9.3409
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 | 45 | | 0.974492 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043471 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031501 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027188 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.023111 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027188 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.023111 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023566 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6314 %
Double Excitation Contribution (+/-): 1.1007 % / 1.2680 %
||T1||/||T2|| : 6.4201
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 | 56 | | 0.670279 |
| 3 3 | 1 1 | 61 | | 0.670279 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.032732 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.032732 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4217 %
Double Excitation Contribution (+/-): 0.5748 % / 2.0036 %
||T1||/||T2|| : 6.1469
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 | 56 | | -0.674380 |
| 3 3 | 1 1 | 61 | | 0.674380 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.077621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032114
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= 0.459387
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347389 9.452938
2 0.442311 12.035898
3 0.459389 12.500614
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.925825001150955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8669 %
Double Excitation Contribution (+/-): 0.2071 % / 0.9260 %
||T1||/||T2|| : 9.3409
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 | 45 | | 0.974493 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043471 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031501 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027188 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.023111 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027188 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.023111 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023566 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6314 %
Double Excitation Contribution (+/-): 1.1007 % / 1.2680 %
||T1||/||T2|| : 6.4201
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 | 56 | | 0.670279 |
| 3 3 | 1 1 | 61 | | 0.670279 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.032732 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.032732 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197617
Printed all double excitations greater than 0.030781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4217 %
Double Excitation Contribution (+/-): 0.5748 % / 2.0036 %
||T1||/||T2|| : 6.1469
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 | 56 | | -0.674380 |
| 3 3 | 1 1 | 61 | | 0.674380 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.077621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032114
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= 0.442311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347441 9.454364
2 0.442316 12.036030
Converged root to diff. -0.000005 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.942898134996184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8669 %
Double Excitation Contribution (+/-): 0.2071 % / 0.9260 %
||T1||/||T2|| : 9.3410
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 | 45 | | 0.974490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043471 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031501 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027187 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.023110 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027187 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.023110 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023566 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198864
Printed all double excitations greater than 0.021289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6361 %
Double Excitation Contribution (+/-): 1.0975 % / 1.2664 %
||T1||/||T2|| : 6.4267
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 | 56 | | 0.670297 |
| 3 3 | 1 1 | 61 | | 0.670297 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.032708 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.032708 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.065639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.197622
Printed all double excitations greater than 0.030750
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347441
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347835 9.465063
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347835
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347834 9.465033
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.037380527814491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8766 %
Double Excitation Contribution (+/-): 0.2046 % / 0.9188 %
||T1||/||T2|| : 9.3817
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 | 45 | | 0.974501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.043434 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.031489 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.026936 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.022955 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.026936 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.022955 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.023407 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.023407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.198873
Printed all double excitations greater than 0.021198
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.586195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2492876227 6.7834612791
2 0.5211963468 14.1824740406
3 0.5775733341 15.7165699029
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.135926492470333
@@ 2 2 -123.864017768374040
@@ 2 3 -123.807640781064066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6411 %
Double Excitation Contribution : 5.3589 %
||T1||/||T2|| : 4.2024
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 | 21 | | 0.952384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099574 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055979 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096271 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063089 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061018 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049520 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8392 %
Double Excitation Contribution : 13.1608 %
||T1||/||T2|| : 2.5687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.901756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296134 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092960 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.186375
Printed all double excitations greater than 0.072556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5584 %
Double Excitation Contribution : 19.4416 %
||T1||/||T2|| : 2.0356
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 | 16 | | 0.843368 |
| 2 1 | 2 4 | 17 | | -0.190858 |
| 2 1 | 2 5 | 22 | | 0.184878 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.099770 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091005 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106188 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.243632 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129773 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.138170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.179509
Printed all double excitations greater than 0.088185
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= 0.577573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249311 6.784085
2 0.521215 14.182978
3 0.577628 15.718048
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.807586451613616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6422 %
Double Excitation Contribution : 5.3578 %
||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 | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.952384 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099571 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055976 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096276 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063091 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061019 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049478 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8424 %
Double Excitation Contribution : 13.1576 %
||T1||/||T2|| : 2.5691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.901789 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296158 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092978 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.079175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.186379
Printed all double excitations greater than 0.072547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6141 %
Double Excitation Contribution : 19.3859 %
||T1||/||T2|| : 2.0392
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 | 16 | | 0.843726 |
| 2 1 | 2 4 | 17 | | -0.190875 |
| 2 1 | 2 5 | 22 | | 0.184685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.099684 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.090897 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106130 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.243152 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129403 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.137912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.179571
Printed all double excitations greater than 0.088059
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= 0.521215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249465 6.788281
2 0.521342 14.186435
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= 0.521342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249464 6.788272
2 0.521342 14.186429
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.863872441969008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6557 %
Double Excitation Contribution : 5.3443 %
||T1||/||T2|| : 4.2085
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 | 21 | | 0.952414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099442 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055908 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096231 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063081 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061020 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.049211 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9043 %
Double Excitation Contribution : 13.0957 %
||T1||/||T2|| : 2.5761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.902142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.295963 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092767 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.077999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.186445
Printed all double excitations greater than 0.072376
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250110 6.805834
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250109 6.805800
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 -124.135105546586473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7117 %
Double Excitation Contribution : 5.2883 %
||T1||/||T2|| : 4.2320
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 | 21 | | 0.952538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.098790 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055762 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096063 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063078 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060981 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.048087 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045992
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.559060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1414588847 3.8492920617
2 0.5120789373 13.9343767090
3 0.5520182457 15.0211805756
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.243755230428562
@@ 2 2 -123.873135177823102
@@ 2 3 -123.833195869402346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4417 %
Double Excitation Contribution (+/-): 0.0730 % / 0.4853 %
||T1||/||T2|| : 13.3458
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 | 21 | | 0.957879 |
| 2 1 | 2 5 | 22 | | -0.271372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027655 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017172 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8931 %
Double Excitation Contribution (+/-): 0.1314 % / 0.9755 %
||T1||/||T2|| : 9.4522
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 | 21 | | 0.257754 |
| 2 1 | 2 5 | 22 | | 0.957470 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038064 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033947 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.041974 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.023614 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.026812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0433 %
Double Excitation Contribution (+/-): 2.3464 % / 7.6103 %
||T1||/||T2|| : 3.0072
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 | 16 | | 0.909406 |
| 2 1 | 2 4 | 17 | | -0.249944 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.120162 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.132065 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.177183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.189782
Printed all double excitations greater than 0.063109
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= 0.552018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141469 3.849579
2 0.512090 13.934675
3 0.552086 15.023036
Converged root to diff. -0.000068 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.833127678136492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4418 %
Double Excitation Contribution (+/-): 0.0730 % / 0.4852 %
||T1||/||T2|| : 13.3474
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 | 21 | | 0.957875 |
| 2 1 | 2 5 | 22 | | -0.271388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027656 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017160 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8935 %
Double Excitation Contribution (+/-): 0.1313 % / 0.9752 %
||T1||/||T2|| : 9.4540
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 | 21 | | 0.257805 |
| 2 1 | 2 5 | 22 | | 0.957449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038068 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033948 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.041973 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.023553 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.026796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1673 %
Double Excitation Contribution (+/-): 2.3174 % / 7.5152 %
||T1||/||T2|| : 3.0282
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 | 16 | | 0.910026 |
| 2 1 | 2 4 | 17 | | -0.250135 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.119109 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.131152 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.175628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.189913
Printed all double excitations greater than 0.062714
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= 0.512090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141534 3.851337
2 0.512192 13.937460
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= 0.512192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141534 3.851334
2 0.512192 13.937456
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.873022020774172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4428 %
Double Excitation Contribution (+/-): 0.0728 % / 0.4844 %
||T1||/||T2|| : 13.3598
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 | 21 | | 0.957849 |
| 2 1 | 2 5 | 22 | | -0.271492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022813 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027645 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020469 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017114 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8994 %
Double Excitation Contribution (+/-): 0.1301 % / 0.9705 %
||T1||/||T2|| : 9.4793
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 | 21 | | 0.258069 |
| 2 1 | 2 5 | 22 | | 0.957400 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038032 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033943 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026930 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.041797 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.023387 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.026661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020982
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142052 3.865436
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142052 3.865423
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 -124.243162413408797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4534 %
Double Excitation Contribution (+/-): 0.0712 % / 0.4754 %
||T1||/||T2|| : 13.4894
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 | 21 | | 0.957657 |
| 2 1 | 2 5 | 22 | | -0.272297 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022617 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027565 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020398 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016566 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.017731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014786
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.586195
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2492876227 6.7834612791
2 0.5211963468 14.1824740406
3 0.5775733341 15.7165699029
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.135926492470333
@@ 3 2 -123.864017768374040
@@ 3 3 -123.807640781064066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6411 %
Double Excitation Contribution : 5.3589 %
||T1||/||T2|| : 4.2024
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 | 21 | | 0.952384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099574 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055979 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096271 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063089 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061018 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049520 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194567
Printed all double excitations greater than 0.046299
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8392 %
Double Excitation Contribution : 13.1608 %
||T1||/||T2|| : 2.5687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.901756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296134 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092960 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.079326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.186375
Printed all double excitations greater than 0.072556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7166 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.5584 %
Double Excitation Contribution : 19.4416 %
||T1||/||T2|| : 2.0356
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 | 16 | | 0.843368 |
| 3 1 | 2 4 | 17 | | -0.190858 |
| 3 1 | 2 5 | 22 | | 0.184878 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091005 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.099770 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106188 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129773 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.243632 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.138170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.179509
Printed all double excitations greater than 0.088185
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= 0.577573
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249311 6.784085
2 0.521215 14.182978
3 0.577628 15.718048
Converged root to diff. -0.000054 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.807586451613616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6422 %
Double Excitation Contribution : 5.3578 %
||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 | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.952384 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099571 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055976 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096276 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063091 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061019 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049478 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063091 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1830 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.8424 %
Double Excitation Contribution : 13.1576 %
||T1||/||T2|| : 2.5691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.901789 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.296158 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092978 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.079175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.186379
Printed all double excitations greater than 0.072547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.6141 %
Double Excitation Contribution : 19.3859 %
||T1||/||T2|| : 2.0392
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 | 16 | | 0.843726 |
| 3 1 | 2 4 | 17 | | -0.190875 |
| 3 1 | 2 5 | 22 | | 0.184685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.090897 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.099684 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.106130 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129403 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.243152 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.137912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.179571
Printed all double excitations greater than 0.088059
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= 0.521215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249465 6.788281
2 0.521342 14.186435
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= 0.521342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.249464 6.788272
2 0.521342 14.186429
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.863872441969008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6557 %
Double Excitation Contribution : 5.3443 %
||T1||/||T2|| : 4.2085
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 | 21 | | 0.952414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.099442 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055908 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096231 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063081 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061020 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.049211 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194582
Printed all double excitations greater than 0.046235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9043 %
Double Excitation Contribution : 13.0957 %
||T1||/||T2|| : 2.5761
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.902142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.295963 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.092767 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.077999 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.186445
Printed all double excitations greater than 0.072376
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.249464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250110 6.805834
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.250110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.250109 6.805800
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 -124.135105546586473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7117 %
Double Excitation Contribution : 5.2883 %
||T1||/||T2|| : 4.2320
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 | 21 | | 0.952538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.098790 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.055762 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.096063 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063078 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060981 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.048087 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045992
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.559060
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1414588847 3.8492920617
2 0.5120789373 13.9343767090
3 0.5520182457 15.0211805756
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.243755230428548
@@ 3 2 -123.873135177823102
@@ 3 3 -123.833195869402346
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4417 %
Double Excitation Contribution (+/-): 0.0730 % / 0.4853 %
||T1||/||T2|| : 13.3458
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 | 21 | | 0.957879 |
| 3 1 | 2 5 | 22 | | -0.271372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027655 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017172 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8931 %
Double Excitation Contribution (+/-): 0.1314 % / 0.9755 %
||T1||/||T2|| : 9.4522
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 | 21 | | 0.257754 |
| 3 1 | 2 5 | 22 | | 0.957470 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038064 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033947 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.023614 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026812 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.041974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0433 %
Double Excitation Contribution (+/-): 2.3464 % / 7.6103 %
||T1||/||T2|| : 3.0072
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 | 16 | | 0.909406 |
| 3 1 | 2 4 | 17 | | -0.249944 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.132065 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.120162 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.177183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.189782
Printed all double excitations greater than 0.063109
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= 0.552018
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141469 3.849579
2 0.512090 13.934675
3 0.552086 15.023036
Converged root to diff. -0.000068 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.833127678136492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4418 %
Double Excitation Contribution (+/-): 0.0730 % / 0.4852 %
||T1||/||T2|| : 13.3474
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 | 21 | | 0.957875 |
| 3 1 | 2 5 | 22 | | -0.271388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022826 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027656 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020476 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017160 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9967
Printed all single excitations greater than 0.199441
Printed all double excitations greater than 0.014942
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8935 %
Double Excitation Contribution (+/-): 0.1313 % / 0.9752 %
||T1||/||T2|| : 9.4540
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 | 21 | | 0.257805 |
| 3 1 | 2 5 | 22 | | 0.957449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038068 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033948 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026935 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.023553 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026796 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.041973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198890
Printed all double excitations greater than 0.021038
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1673 %
Double Excitation Contribution (+/-): 2.3174 % / 7.5152 %
||T1||/||T2|| : 3.0282
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 | 16 | | 0.910026 |
| 3 1 | 2 4 | 17 | | -0.250135 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.131152 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.119109 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.175628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.189913
Printed all double excitations greater than 0.062714
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= 0.512090
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141534 3.851337
2 0.512192 13.937460
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= 0.512192
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.141534 3.851334
2 0.512192 13.937456
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.873022020774158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4428 %
Double Excitation Contribution (+/-): 0.0728 % / 0.4844 %
||T1||/||T2|| : 13.3598
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 | 21 | | 0.957849 |
| 3 1 | 2 5 | 22 | | -0.271492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022813 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027645 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020469 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017114 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199442
Printed all double excitations greater than 0.014929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8994 %
Double Excitation Contribution (+/-): 0.1301 % / 0.9705 %
||T1||/||T2|| : 9.4793
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 | 21 | | 0.258069 |
| 3 1 | 2 5 | 22 | | 0.957400 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.038032 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.033943 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.026930 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.023387 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.026661 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.041797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9948
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020982
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.141534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142052 3.865436
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.142052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.142052 3.865423
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 -124.243162413408797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4534 %
Double Excitation Contribution (+/-): 0.0712 % / 0.4754 %
||T1||/||T2|| : 13.4894
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 | 21 | | 0.957657 |
| 3 1 | 2 5 | 22 | | -0.272297 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.022617 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.027565 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020398 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016566 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.017731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199453
Printed all double excitations greater than 0.014786
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.500030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4271284532 11.6227564469
2 0.4730402020 12.8720786832
3 0.4879030993 13.2765186923
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.958085661942164
@@ 4 2 -123.912173913143505
@@ 4 3 -123.897311015834802
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.6707 %
Double Excitation Contribution : 77.3293 %
||T1||/||T2|| : 0.5415
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.307435 |
| 3 2 | 1 1 | 11 | | 0.307435 |
| 4 1 | 1 5 | 9 | | 0.161156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.796554 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.231163 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.231163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.095227
Printed all double excitations greater than 0.175874
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5925 %
Double Excitation Contribution : 8.4075 %
||T1||/||T2|| : 3.3006
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 | 16 | | -0.655953 |
| 3 2 | 1 1 | 11 | | 0.655953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.086356 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.060889 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086356 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.086356 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.060889 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191408
Printed all double excitations greater than 0.057991
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4518 %
Double Excitation Contribution : 29.5482 %
||T1||/||T2|| : 1.5441
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 | 16 | | 0.572116 |
| 3 2 | 1 1 | 11 | | 0.572116 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.432939 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.122634 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.122634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9339
Printed all single excitations greater than 0.167871
Printed all double excitations greater than 0.108717
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= 0.487903
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427240 11.625783
2 0.473059 12.872578
3 0.487944 13.277623
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.897270451198182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7255 %
Double Excitation Contribution : 77.2745 %
||T1||/||T2|| : 0.5423
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 | 16 | | 0.307852 |
| 3 2 | 1 1 | 11 | | 0.307852 |
| 4 1 | 1 5 | 9 | | 0.161163 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.796231 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.231133 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.231133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.095342
Printed all double excitations greater than 0.175812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6079 %
Double Excitation Contribution : 8.3921 %
||T1||/||T2|| : 3.3039
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 | 16 | | -0.656011 |
| 3 2 | 1 1 | 11 | | 0.656011 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.086218 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.060828 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086218 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.086218 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.060828 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.191424
Printed all double excitations greater than 0.057938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.4066 %
Double Excitation Contribution : 29.5934 %
||T1||/||T2|| : 1.5424
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 | 16 | | 0.571924 |
| 3 2 | 1 1 | 11 | | 0.571924 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.433547 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.122855 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.122855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.167817
Printed all double excitations greater than 0.108800
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= 0.473059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427374 11.629436
2 0.473083 12.873238
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.912131291515664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.7913 %
Double Excitation Contribution : 77.2087 %
||T1||/||T2|| : 0.5433
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 | 16 | | 0.308357 |
| 3 2 | 1 1 | 11 | | 0.308357 |
| 4 1 | 1 5 | 9 | | 0.161166 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.795860 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.231083 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.231083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.095480
Printed all double excitations greater than 0.175737
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6272 %
Double Excitation Contribution : 8.3728 %
||T1||/||T2|| : 3.3081
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 | 16 | | -0.656085 |
| 3 2 | 1 1 | 11 | | 0.656085 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.086054 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.060734 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.086054 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.086054 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.060734 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.086054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.191444
Printed all double excitations greater than 0.057872
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427776 11.640375
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427773 11.640283
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.957441583159380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9982 %
Double Excitation Contribution : 77.0018 %
||T1||/||T2|| : 0.5465
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 | 16 | | 0.309937 |
| 3 2 | 1 1 | 11 | | 0.309937 |
| 4 1 | 1 5 | 9 | | 0.161171 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.794675 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.230922 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.230922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.095913
Printed all double excitations greater than 0.175501
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.489849
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4072809640 11.0826787924
2 0.4593590563 12.4997957715
3 0.4809670284 13.0877786027
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.977933151151888
@@ 4 2 -123.925855058828674
@@ 4 3 -123.904247086713752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5468 %
Double Excitation Contribution (+/-): 1.3771 % / 65.0761 %
||T1||/||T2|| : 0.7105
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 | 16 | | 0.397610 |
| 3 2 | 1 1 | 11 | | -0.397610 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.728232 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.220449 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.220449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.115839
Printed all double excitations greater than 0.163038
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.4998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4092 %
Double Excitation Contribution (+/-): 0.5768 % / 2.0139 %
||T1||/||T2|| : 6.1318
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 | 16 | | 0.674325 |
| 3 2 | 1 1 | 11 | | 0.674325 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042306 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035669 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035669 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.197392
Printed all double excitations greater than 0.032192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5378 %
Double Excitation Contribution (+/-): 0.6153 % / 5.8468 %
||T1||/||T2|| : 3.8046
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 | 16 | | 0.662756 |
| 3 2 | 1 1 | 11 | | -0.662756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.166935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.193430
Printed all double excitations greater than 0.050842
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= 0.480967
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407378 11.085323
2 0.459368 12.500035
3 0.480992 13.088449
Converged root to diff. -0.000025 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.904222436164545
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0853 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.6067 %
Double Excitation Contribution (+/-): 1.3754 % / 65.0179 %
||T1||/||T2|| : 0.7115
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 | 16 | | 0.397964 |
| 3 2 | 1 1 | 11 | | -0.397964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.727894 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.220373 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.220373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.115943
Printed all double excitations greater than 0.162964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4122 %
Double Excitation Contribution (+/-): 0.5763 % / 2.0115 %
||T1||/||T2|| : 6.1354
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 | 16 | | 0.674337 |
| 3 2 | 1 1 | 11 | | 0.674337 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042259 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035626 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035626 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197395
Printed all double excitations greater than 0.032173
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5327 %
Double Excitation Contribution (+/-): 0.6148 % / 5.8525 %
||T1||/||T2|| : 3.8029
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 | 16 | | 0.662738 |
| 3 2 | 1 1 | 11 | | -0.662738 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.167142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.193425
Printed all double excitations greater than 0.050862
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= 0.459368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407610 11.091642
2 0.459380 12.500377
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.925833683122917
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7517 %
Double Excitation Contribution (+/-): 1.3679 % / 64.8804 %
||T1||/||T2|| : 0.7138
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 | 16 | | 0.398821 |
| 3 2 | 1 1 | 11 | | -0.398821 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.727124 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.220212 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.220212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.116192
Printed all double excitations greater than 0.162786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4209 %
Double Excitation Contribution (+/-): 0.5749 % / 2.0042 %
||T1||/||T2|| : 6.1460
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 | 16 | | 0.674373 |
| 3 2 | 1 1 | 11 | | 0.674373 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.042124 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.035493 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035493 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.197404
Printed all double excitations greater than 0.032119
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408153 11.106411
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.408153
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.408150 11.106319
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.977064392822086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.0961 %
Double Excitation Contribution (+/-): 1.3533 % / 64.5506 %
||T1||/||T2|| : 0.7193
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 | 16 | | 0.400847 |
| 3 2 | 1 1 | 11 | | -0.400847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.725250 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.219806 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.219806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.116784
Printed all double excitations greater than 0.162362
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1055208980
Total MP2 energy: -124.3635023526
Total CC2 energy: -124.3680582890
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3934175 | 10.70544 | 86345.169 | 97.52 |
| ^1A1 | 2 | 0.4698357 | 12.78488 | 103117.005 | 95.44 |
| ^1A1 | 3 | 0.5261148 | 14.31631 | 115468.856 | 93.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3478223 | 9.46473 | 76338.161 | 99.50 |
| ^3A1 | 2 | 0.4387601 | 11.93927 | 96296.708 | 98.50 |
| ^3A1 | 3 | 0.4552574 | 12.38819 | 99917.459 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2521363 | 6.86098 | 55337.527 | 97.58 |
| ^1B1 | 2 | 0.5351982 | 14.56348 | 117462.419 | 97.11 |
| ^1B1 | 3 | 0.5783676 | 15.73818 | 126937.015 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1347057 | 3.66553 | 29564.485 | 99.73 |
| ^3B1 | 2 | 0.5099202 | 13.87563 | 111914.545 | 99.67 |
| ^3B1 | 3 | 0.5514349 | 15.00531 | 121025.981 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2521363 | 6.86098 | 55337.527 | 97.58 |
| ^1B2 | 2 | 0.5351982 | 14.56348 | 117462.419 | 97.11 |
| ^1B2 | 3 | 0.5783676 | 15.73818 | 126937.015 | 94.40 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1347057 | 3.66553 | 29564.485 | 99.73 |
| ^3B2 | 2 | 0.5099202 | 13.87563 | 111914.545 | 99.67 |
| ^3B2 | 3 | 0.5514349 | 15.00531 | 121025.981 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4692339 | 12.76850 | 102984.944 | 94.71 |
| ^1A2 | 2 | 0.4698370 | 12.78491 | 103117.294 | 94.07 |
| ^1A2 | 3 | 0.8201267 | 22.31678 | 179997.014 | 93.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4552572 | 12.38818 | 99917.405 | 98.35 |
| ^3A2 | 2 | 0.4676404 | 12.72514 | 102635.196 | 98.12 |
| ^3A2 | 3 | 0.8199124 | 22.31095 | 179949.966 | 97.72 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9746407462
2 ^1A1 -123.8982226378
3 ^1A1 -123.8419434631
1 ^3A1 -124.0202360331
2 ^3A1 -123.9292982002
3 ^3A1 -123.9128008429
1 ^1B1 -124.1159219614
2 ^1B1 -123.8328601242
3 ^1B1 -123.7896906858
1 ^3B1 -124.2333525815
2 ^3B1 -123.8581380997
3 ^3B1 -123.8166233400
1 ^1B2 -124.1159219614
2 ^1B2 -123.8328601242
3 ^1B2 -123.7896906858
1 ^3B2 -124.2333525815
2 ^3B2 -123.8581380997
3 ^3B2 -123.8166233400
1 ^1A2 -123.8988243519
2 ^1A2 -123.8982213237
3 ^1A2 -123.5479315395
1 ^3A2 -123.9128010896
2 ^3A2 -123.9004179221
3 ^3A2 -123.5481459067
Total SCF energy: -124.1055208980
Total RSTAR energy: -124.3680582890
Total CCSD energy: -124.3783985294
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3962365 | 10.78214 | 86963.851 | 95.17 |
| ^1A1 | 2 | 0.4464148 | 12.14756 | 97976.720 | 56.38 |
| ^1A1 | 3 | 0.5000298 | 13.60650 | 109743.856 | 63.00 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3540751 | 9.63487 | 77710.507 | 99.08 |
| ^3A1 | 2 | 0.4405065 | 11.98679 | 96680.000 | 98.33 |
| ^3A1 | 3 | 0.4588646 | 12.48634 | 100709.141 | 98.21 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2523619 | 6.86712 | 55387.043 | 95.21 |
| ^1B1 | 2 | 0.5245808 | 14.27457 | 115132.180 | 88.86 |
| ^1B1 | 3 | 0.5861953 | 15.95118 | 128654.986 | 91.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1423308 | 3.87302 | 31238.009 | 99.53 |
| ^3B1 | 2 | 0.5152404 | 14.02040 | 113082.191 | 99.16 |
| ^3B1 | 3 | 0.5590602 | 15.21280 | 122699.539 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2523619 | 6.86712 | 55387.043 | 95.21 |
| ^1B2 | 2 | 0.5245808 | 14.27457 | 115132.180 | 88.86 |
| ^1B2 | 3 | 0.5861953 | 15.95118 | 128654.986 | 91.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1423308 | 3.87302 | 31238.009 | 99.53 |
| ^3B2 | 2 | 0.5152404 | 14.02040 | 113082.191 | 99.16 |
| ^3B2 | 3 | 0.5590602 | 15.21280 | 122699.539 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4464148 | 12.14756 | 97976.723 | 43.45 |
| ^1A2 | 2 | 0.4741720 | 12.90288 | 104068.722 | 94.22 |
| ^1A2 | 3 | 0.5000299 | 13.60651 | 109743.883 | 50.46 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4329837 | 11.78209 | 95028.933 | 60.60 |
| ^3A2 | 2 | 0.4588632 | 12.48630 | 100708.823 | 98.21 |
| ^3A2 | 3 | 0.4898491 | 13.32947 | 107509.457 | 87.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9821620658
2 ^1A1 -123.9319837429
3 ^1A1 -123.8783687253
1 ^3A1 -124.0243234026
2 ^3A1 -123.9378920335
3 ^3A1 -123.9195339152
1 ^1B1 -124.1260365883
2 ^1B1 -123.8538177127
3 ^1B1 -123.7922032743
1 ^3B1 -124.2360676883
2 ^3B1 -123.8631581508
3 ^3B1 -123.8193382876
1 ^1B2 -124.1260365883
2 ^1B2 -123.8538177127
3 ^1B2 -123.7922032743
1 ^3B2 -124.2360676883
2 ^3B2 -123.8631581508
3 ^3B2 -123.8193382876
1 ^1A2 -123.9319837283
2 ^1A2 -123.9042265405
3 ^1A2 -123.8783686024
1 ^3A2 -123.9454148483
2 ^3A2 -123.9195353628
3 ^3A2 -123.8885493957
Total SCF energy: -124.1055208980
Total RSTAR energy: -124.3783985294
Total CC3 energy: -124.3852141151
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3895569 | 10.60038 | 85497.853 | 94.19 |
| ^1A1 | 2 | 0.4277728 | 11.64029 | 93885.277 | 33.84 |
| ^1A1 | 3 | 0.4879454 | 13.27767 | 107091.645 | 78.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3478336 | 9.46503 | 76340.648 | 98.88 |
| ^3A1 | 2 | 0.4423160 | 12.03603 | 97077.136 | 97.64 |
| ^3A1 | 3 | 0.4593891 | 12.50061 | 100824.256 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2501086 | 6.80580 | 54892.485 | 94.71 |
| ^1B1 | 2 | 0.5213417 | 14.18643 | 114421.270 | 86.90 |
| ^1B1 | 3 | 0.5776277 | 15.71805 | 126774.617 | 80.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1420517 | 3.86542 | 31176.745 | 99.45 |
| ^3B1 | 2 | 0.5121921 | 13.93746 | 112413.170 | 98.90 |
| ^3B1 | 3 | 0.5520864 | 15.02304 | 121168.966 | 90.17 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2501086 | 6.80580 | 54892.485 | 94.71 |
| ^1B2 | 2 | 0.5213417 | 14.18643 | 114421.270 | 86.90 |
| ^1B2 | 3 | 0.5776277 | 15.71805 | 126774.617 | 80.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1420517 | 3.86542 | 31176.745 | 99.45 |
| ^3B2 | 2 | 0.5121921 | 13.93746 | 112413.170 | 98.90 |
| ^3B2 | 3 | 0.5520864 | 15.02304 | 121168.966 | 90.17 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4277725 | 11.64028 | 93885.218 | 23.00 |
| ^1A2 | 2 | 0.4730828 | 12.87324 | 103829.677 | 91.63 |
| ^1A2 | 3 | 0.4879437 | 13.27762 | 107091.255 | 70.41 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4081497 | 11.10632 | 89578.509 | 34.10 |
| ^3A2 | 2 | 0.4593804 | 12.50038 | 100822.350 | 97.42 |
| ^3A2 | 3 | 0.4809917 | 13.08845 | 105565.470 | 93.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9956572315
2 ^1A1 -123.9574413121
3 ^1A1 -123.8972686731
1 ^3A1 -124.0373805278
2 ^3A1 -123.9428981350
3 ^3A1 -123.9258250012
1 ^1B1 -124.1351055466
2 ^1B1 -123.8638724420
3 ^1B1 -123.8075864516
1 ^3B1 -124.2431624134
2 ^3B1 -123.8730220208
3 ^3B1 -123.8331276781
1 ^1B2 -124.1351055466
2 ^1B2 -123.8638724420
3 ^1B2 -123.8075864516
1 ^3B2 -124.2431624134
2 ^3B2 -123.8730220208
3 ^3B2 -123.8331276781
1 ^1A2 -123.9574415832
2 ^1A2 -123.9121312915
3 ^1A2 -123.8972704512
1 ^3A2 -123.9770643928
2 ^3A2 -123.9258336831
3 ^3A2 -123.9042224362
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1392.552 184.003
Date and time (Linux) : Wed Oct 9 15:35:30 2019
Host name : nazare063.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 23 minutes 13 seconds
Total wall time used in DALTON: 3 minutes 4 seconds
Date and time (Linux) : Wed Oct 9 15:35:30 2019
Host name : nazare063.cluster
Reference in New Issue Copy Permalink