8150 lines
335 KiB
Plaintext
8150 lines
335 KiB
Plaintext
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||
|
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************************************************************************
|
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*************** Dalton - An Electronic Structure Program ***************
|
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************************************************************************
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This is output from DALTON release Dalton2017.alpha (2017)
|
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( Web site: http://daltonprogram.org )
|
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|
||
----------------------------------------------------------------------------
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|
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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,
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||
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,
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||
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,
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||
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
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||
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
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||
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,
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"The Dalton quantum chemistry program system",
|
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WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
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|
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and
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Dalton, a Molecular Electronic Structure Program,
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Release Dalton2017.alpha (2017), see http://daltonprogram.org
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----------------------------------------------------------------------------
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Authors in alphabetical order (major contribution(s) in parenthesis):
|
||
|
||
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
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||
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)
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||
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)
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||
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
|
||
Paal Dahle, University of Oslo, Norway (Parallelization)
|
||
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
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||
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)
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||
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)
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||
Asger Halkier, Aarhus University, Denmark (CC module)
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||
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
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||
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
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||
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
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||
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)
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||
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)
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||
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)
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||
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
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||
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)
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||
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)
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||
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
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||
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
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||
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
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||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
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||
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
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||
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
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||
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)
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||
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
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||
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)
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||
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)
|
||
--------------------------------------------------------------------------------
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||
|
||
Date and time (Linux) : Wed Oct 9 17:21:09 2019
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Host name : nazare086.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
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||
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
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||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
1 0
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||
*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=3.0 Atoms=1
|
||
Li 0.0000000 0.0000000000 0.000
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||
Charge=1.0 Atoms=1
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||
H 0.00000000 0.0000000000 1.300
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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 ***************
|
||
****************************************************************************
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|
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|
||
The two title cards from your ".mol" input:
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||
------------------------------------------------------------------------
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||
1: CO/Scan
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||
2: Dalton Run w/o symmetry
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||
------------------------------------------------------------------------
|
||
|
||
Atomic type no. 1
|
||
--------------------
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||
Nuclear charge: 3.00000
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||
Number of symmetry independent centers: 1
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||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 3 :
|
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"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVDZ"
|
||
|
||
Atomic type no. 2
|
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--------------------
|
||
Nuclear charge: 1.00000
|
||
Number of symmetry independent centers: 1
|
||
Number of basis sets to read; 2
|
||
Basis set file used for this atomic type with Z = 1 :
|
||
"/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
|
||
----------------------------
|
||
3 : 0.00000000 0.00000000 -0.16328518 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.13671482 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
|
||
---------------
|
||
|
||
Li 7.016005
|
||
H 1.007825
|
||
|
||
Total mass: 8.023830 amu
|
||
Natural abundance: 92.486 %
|
||
|
||
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
|
||
----------------------------------------------------------------------
|
||
Li 1 3.0000 27 15 [9s4p1d|3s2p1d]
|
||
H 1 1.0000 7 5 [4s1p|2s1p]
|
||
----------------------------------------------------------------------
|
||
total: 2 4.0000 34 20
|
||
----------------------------------------------------------------------
|
||
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
|
||
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.1632851768
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.1367148232
|
||
|
||
|
||
Symmetry Coordinates
|
||
--------------------
|
||
|
||
Number of coordinates in each symmetry: 2 2 2 0
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li z 3
|
||
2 H z 6
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
3 Li x 1
|
||
4 H x 4
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
5 Li y 2
|
||
6 H y 5
|
||
|
||
|
||
Interatomic separations (in Angstrom):
|
||
--------------------------------------
|
||
|
||
Li H
|
||
------ ------
|
||
Li : 0.000000
|
||
H : 0.687930 0.000000
|
||
|
||
|
||
Max interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 0.6879 Angstrom ( 1.3000 Bohr)
|
||
|
||
@ WARNING: Number of short HX and YX bond lengths: 1 0
|
||
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
|
||
@ WARNING: but "Angstrom" was not specified in .mol file
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 0.687930
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.417044 0.000000 1.000000 0.000000
|
||
IC 0.417044 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 1211811.11 MHz ( 40.421667 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 2.307692307692 Hartree
|
||
|
||
|
||
Symmetry Orbitals
|
||
-----------------
|
||
|
||
Number of orbitals in each symmetry: 11 4 4 1
|
||
|
||
|
||
Symmetry A1 ( 1)
|
||
|
||
1 Li s 1
|
||
2 Li s 2
|
||
3 Li s 3
|
||
4 Li pz 6
|
||
5 Li pz 9
|
||
6 Li dxx 10
|
||
7 Li dyy 13
|
||
8 Li dzz 15
|
||
9 H s 16
|
||
10 H s 17
|
||
11 H pz 20
|
||
|
||
|
||
Symmetry B1 ( 2)
|
||
|
||
12 Li px 4
|
||
13 Li px 7
|
||
14 Li dxz 12
|
||
15 H px 18
|
||
|
||
|
||
Symmetry B2 ( 3)
|
||
|
||
16 Li py 5
|
||
17 Li py 8
|
||
18 Li dyz 14
|
||
19 H py 19
|
||
|
||
|
||
Symmetry A2 ( 4)
|
||
|
||
20 Li dxy 11
|
||
|
||
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 0.64685929 1.64415222 5.48430147
|
||
|
||
|
||
|
||
Threshold for neglecting two-electron integrals: 1.00D-12
|
||
HERMIT - Number of two-electron integrals written: 5596 ( 25.3% )
|
||
HERMIT - Megabytes written: 0.069
|
||
|
||
Total CPU time used in HERMIT: 0.03 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: 4 1 1 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
|
||
-2.584574 -0.495387 -0.153253 -0.070786
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 2
|
||
-0.130000
|
||
|
||
Huckel EWMO eigenvalues for symmetry : 3
|
||
-0.130000
|
||
|
||
**********************************************************************
|
||
*SIRIUS* a direct, restricted step, second order MCSCF program *
|
||
**********************************************************************
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:09 2019
|
||
Host name : nazare086.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 4
|
||
@ 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 20 | 11 4 4 1
|
||
@ Number of basis functions 20 | 11 4 4 1
|
||
|
||
** Automatic occupation of RHF orbitals **
|
||
|
||
-- Initial occupation of symmetries is determined from extended Huckel guess.
|
||
-- Initial occupation of symmetries is :
|
||
@ Occupied SCF orbitals 2 | 2 0 0 0
|
||
|
||
Maximum number of Fock iterations 0
|
||
Maximum number of DIIS iterations 60
|
||
Maximum number of QC-SCF iterations 60
|
||
Threshold for SCF convergence 1.00D-06
|
||
|
||
|
||
Changes of defaults for CC:
|
||
---------------------------
|
||
|
||
|
||
-Iterative triple excitations included
|
||
|
||
-Implicit frozen core calculation
|
||
-Excitation energies calculated
|
||
|
||
|
||
|
||
***********************************************
|
||
***** DIIS acceleration of SCF iterations *****
|
||
***********************************************
|
||
|
||
C1-DIIS algorithm; max error vectors = 8
|
||
|
||
Automatic occupation of symmetries with 4 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 -7.52870934989 8.98D-01 -7.53D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.826370
|
||
@ MULPOP Li 0.49; H -0.49;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.58131839595 2.06D-01 -5.26D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.872232
|
||
@ MULPOP Li -0.56; H 0.56;
|
||
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.58848967358 5.95D-02 -7.17D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.879898
|
||
@ MULPOP Li -0.81; H 0.81;
|
||
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.59018011791 2.50D-02 -1.69D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.881227
|
||
@ MULPOP Li -0.83; H 0.83;
|
||
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.59065420617 5.63D-03 -4.74D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.881647
|
||
@ MULPOP Li -0.84; H 0.84;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.59068314685 1.04D-03 -2.89D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.881681
|
||
@ MULPOP Li -0.84; H 0.84;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.59068401944 8.69D-05 -8.73D-07 2 0 0 0
|
||
Virial theorem: -V/T = 1.881708
|
||
@ MULPOP Li -0.84; H 0.84;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.59068402248 9.14D-06 -3.03D-09 2 0 0 0
|
||
Virial theorem: -V/T = 1.881709
|
||
@ MULPOP Li -0.84; H 0.84;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.59068402250 9.39D-07 -2.28D-11 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.590684022502 9.39D-07
|
||
- total time used in SIRFCK : 0.00 seconds
|
||
|
||
|
||
*** SCF orbital energy analysis ***
|
||
|
||
Number of electrons : 4
|
||
Orbital occupations : 2 0 0 0
|
||
|
||
Sym Hartree-Fock orbital energies
|
||
|
||
1 A1 -2.57918376 -0.30196680 0.00322665 0.08950315 0.13787135
|
||
0.34977877 0.37211626 0.65103619 0.83530385 1.63512129
|
||
3.18099501
|
||
|
||
2 B1 0.04469520 0.17054779 0.37063191 1.62400242
|
||
|
||
3 B2 0.04469520 0.17054779 0.37063191 1.62400242
|
||
|
||
4 A2 0.37211626
|
||
|
||
E(LUMO) : 0.00322665 au (symmetry 1)
|
||
- E(HOMO) : -0.30196680 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.30519345 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.021 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.590684022502
|
||
@ Nuclear repulsion: 2.307692307692
|
||
@ Electronic energy: -9.898376330194
|
||
|
||
@ Final gradient norm: 0.000000939174
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:09 2019
|
||
Host name : nazare086.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 Li :s 1.0003 0.0514 -0.0487 0.0884 -0.1194 0.0455 0.0000
|
||
2 Li :s 0.0418 1.0119 -0.0204 0.2925 -0.7187 0.2263 0.0000
|
||
3 Li :s -0.0159 -0.0743 0.8919 -0.6621 1.5170 0.2077 -0.0000
|
||
4 Li :pz 0.0247 0.6284 -0.2426 0.6286 0.8208 -0.0968 0.0000
|
||
5 Li :pz -0.0005 -0.1046 -0.4616 -1.1128 -0.3385 0.1325 0.0000
|
||
6 Li :dxx 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 -0.5000
|
||
7 Li :dyy 0.0031 -0.0524 -0.0390 -0.0191 -0.1490 -0.3737 0.5000
|
||
8 Li :dzz 0.0092 0.0063 -0.0048 0.0313 -0.1777 0.4761 -0.0000
|
||
9 H :s 0.1153 0.9190 -0.2205 0.2295 -0.1437 0.2624 0.0000
|
||
10 H :s -0.1410 -0.8541 0.0581 -0.1563 -0.3128 -0.4283 -0.0000
|
||
11 H :pz -0.0127 -0.0258 0.0183 -0.0253 0.0463 -0.0272 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s -0.2428 0.0141 -3.3842 5.6344
|
||
2 Li :s -2.0424 -0.2558 -9.6615 12.4112
|
||
3 Li :s -0.6151 -0.3623 1.2106 -1.4166
|
||
4 Li :pz 0.6017 0.0929 -2.7391 3.1382
|
||
5 Li :pz -0.2477 0.2591 0.4791 -0.5249
|
||
6 Li :dxx 0.6922 0.5366 1.2960 -1.6286
|
||
7 Li :dyy 0.6922 0.5366 1.2960 -1.6286
|
||
8 Li :dzz 0.9239 0.4705 0.5524 -1.0904
|
||
9 H :s -0.8743 2.5489 0.0137 -0.5334
|
||
10 H :s 0.3747 -3.7558 5.5636 -6.7447
|
||
11 H :pz -0.0591 -0.1048 1.0963 0.7578
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0830 1.2765 0.1184 -0.5221
|
||
2 Li :px 0.9426 -0.8755 -0.0287 0.2308
|
||
3 Li :dxz -0.0565 -0.0846 0.9973 -0.2996
|
||
4 H :px 0.0191 -0.0039 -0.0086 1.1263
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0830 1.2765 0.1184 -0.5221
|
||
2 Li :py 0.9426 -0.8755 -0.0287 0.2308
|
||
3 Li :dyz -0.0565 -0.0846 0.9973 -0.2996
|
||
4 H :py 0.0191 -0.0039 -0.0086 1.1263
|
||
|
||
Molecular orbitals for symmetry species 4 (A2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1
|
||
1 Li :dxy 1.0000
|
||
|
||
Total CPU time used in SIRIUS : 0.05 seconds
|
||
Total wall time used in SIRIUS : 0.01 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:09 2019
|
||
Host name : nazare086.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
NOTE: 1 warnings have been issued.
|
||
Check output, result, and error files for "WARNING".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.5792
|
||
In total frozen-core per symmetry-class: 1 0 0 0
|
||
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster MP2 energy : -7.6157155763073945
|
||
Iter. 1: Coupled cluster CC2 energy : -7.6157142442939509
|
||
Iter. 2: Coupled cluster CC2 energy : -7.6157904586124623
|
||
Iter. 3: Coupled cluster CC2 energy : -7.6158003019472478
|
||
Iter. 4: Coupled cluster CC2 energy : -7.6157990528679225
|
||
Iter. 5: Coupled cluster CC2 energy : -7.6157996752101678
|
||
Iter. 6: Coupled cluster CC2 energy : -7.6157997026704454
|
||
Iter. 7: Coupled cluster CC2 energy : -7.6157997004017393
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.615799700402
|
||
Final 2-norm of the CC vector function: 2.54582063D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.5906840225
|
||
|
||
Total MP2 energy: -7.6157155763
|
||
|
||
Total CC2 energy: -7.6157997004
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1130007066 3.0749056430
|
||
2 0.2360912942 6.4243709160
|
||
3 0.2551578910 6.9431994066
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.502798993813085
|
||
@@ 1 2 -7.379708406168196
|
||
@@ 1 3 -7.360641809386998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.0749 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.1145 %
|
||
|
||
Double Excitation Contribution : 2.8855 %
|
||
|
||
||T1||/||T2|| : 5.8014
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.904681 |
|
||
| 1 1 | 3 1 | 3 | | -0.340922 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.075142 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.091450 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.073309 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.055872 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.036556 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9790
|
||
|
||
Printed all single excitations greater than 0.197093
|
||
|
||
Printed all double excitations greater than 0.033973
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.4244 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9581 %
|
||
|
||
Double Excitation Contribution : 3.0419 %
|
||
|
||
||T1||/||T2|| : 5.6457
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.967729 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.049331 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.109119 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | -0.040550 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.052872 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.073372 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.045987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9812
|
||
|
||
Printed all single excitations greater than 0.196935
|
||
|
||
Printed all double excitations greater than 0.034882
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9432 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.0927 %
|
||
|
||
Double Excitation Contribution : 3.9073 %
|
||
|
||
||T1||/||T2|| : 4.9591
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.346855 |
|
||
| 1 1 | 3 1 | 3 | | 0.911027 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.047609 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.051963 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.092206 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.094786 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.072790 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.062289 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.049009 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9921
|
||
|
||
Printed all single excitations greater than 0.196054
|
||
|
||
Printed all double excitations greater than 0.039534
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 1
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0905960736 2.4652445670
|
||
2 0.2057709321 5.5993118915
|
||
3 0.2535796323 6.9002528013
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.525203626786944
|
||
@@ 1 2 -7.410028768341713
|
||
@@ 1 3 -7.362220068140156
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5859 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4141 %
|
||
|
||
||T1||/||T2|| : 15.5069
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.869362 |
|
||
| 1 1 | 2 1 | 2 | | -0.356567 |
|
||
| 1 1 | 3 1 | 3 | | -0.288928 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.028603 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.033017 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.027457 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.021938 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.199585
|
||
|
||
|
||
Printed all double excitations greater than 0.012871
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.5993 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3252 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6748 %
|
||
|
||
||T1||/||T2|| : 12.1323
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.285051 |
|
||
| 1 1 | 2 1 | 2 | | 0.887681 |
|
||
| 1 1 | 3 1 | 3 | | -0.301966 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052817 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.025517 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.037906 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.026594 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199324
|
||
|
||
|
||
Printed all double excitations greater than 0.016429
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9003 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1364 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8636 %
|
||
|
||
||T1||/||T2|| : 10.7142
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.378176 |
|
||
| 1 1 | 3 1 | 3 | | 0.897199 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.040399 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.029999 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.021034 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.044066 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.035550 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.032324 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.021657 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9776
|
||
|
||
|
||
Printed all single excitations greater than 0.199135
|
||
|
||
|
||
Printed all double excitations greater than 0.018586
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1638741119 4.4592414218
|
||
2 0.2647789348 7.2050013244
|
||
3 0.4408231003 11.9954067506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.451925588470320
|
||
@@ 2 2 -7.351020765645254
|
||
@@ 2 3 -7.174976600113334
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8675 %
|
||
|
||
Double Excitation Contribution : 4.1325 %
|
||
|
||
||T1||/||T2|| : 4.8165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.874846 |
|
||
| 2 1 | 2 1 | 2 | | 0.439281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091693 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101375 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078641 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.068804 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.048606 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040789 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
Printed all single excitations greater than 0.195824
|
||
|
||
Printed all double excitations greater than 0.040657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3980 %
|
||
|
||
Double Excitation Contribution : 3.6020 %
|
||
|
||
||T1||/||T2|| : 5.1732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.434127 |
|
||
| 2 1 | 2 1 | 2 | | 0.880499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.051750 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072743 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.047285 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.069500 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071981 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.076436 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.049096 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.048327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.196365
|
||
|
||
Printed all double excitations greater than 0.037958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0479 %
|
||
|
||
Double Excitation Contribution : 2.9521 %
|
||
|
||
||T1||/||T2|| : 5.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.984989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039370 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037216 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.053481 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.080946 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.057805 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.061874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
Printed all single excitations greater than 0.197026
|
||
|
||
Printed all double excitations greater than 0.034364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1304537429 3.5498269191
|
||
2 0.2490060676 6.7757997764
|
||
3 0.3970828568 10.8051741802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.485345957524418
|
||
@@ 2 2 -7.366793632790628
|
||
@@ 2 3 -7.218716843579022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4145 %
|
||
|
||
||T1||/||T2|| : 15.4997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.767063 |
|
||
| 2 1 | 2 1 | 2 | | 0.612064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023149 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032027 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023099 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.026259 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.018850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199585
|
||
|
||
|
||
Printed all double excitations greater than 0.012877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8774 %
|
||
|
||
||T1||/||T2|| : 10.6287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.626812 |
|
||
| 2 1 | 2 1 | 2 | | 0.761195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033646 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042473 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028463 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.031478 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021316 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027472 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033658 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022814 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.018734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5250 %
|
||
|
||
||T1||/||T2|| : 13.7655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 2 1 | 2 | | 0.208131 |
|
||
| 2 1 | 3 1 | 3 | | -0.973010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.015741 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.032634 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035045 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029217 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025917 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.020044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.014491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 5
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1638741119 4.4592414218
|
||
2 0.2647789348 7.2050013244
|
||
3 0.4408231003 11.9954067506
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.451925588470320
|
||
@@ 3 2 -7.351020765645256
|
||
@@ 3 3 -7.174976600113333
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.8675 %
|
||
|
||
Double Excitation Contribution : 4.1325 %
|
||
|
||
||T1||/||T2|| : 4.8165
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.874846 |
|
||
| 3 1 | 2 1 | 2 | | 0.439281 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.091693 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.101375 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.078641 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.068804 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.048606 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.040789 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.046489 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9971
|
||
|
||
Printed all single excitations greater than 0.195824
|
||
|
||
Printed all double excitations greater than 0.040657
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.2050 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3980 %
|
||
|
||
Double Excitation Contribution : 3.6020 %
|
||
|
||
||T1||/||T2|| : 5.1732
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.434127 |
|
||
| 3 1 | 2 1 | 2 | | 0.880499 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.051750 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.072743 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.047285 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.069500 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.071981 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.076436 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.049096 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.048327 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
Printed all single excitations greater than 0.196365
|
||
|
||
Printed all double excitations greater than 0.037958
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.9954 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0479 %
|
||
|
||
Double Excitation Contribution : 2.9521 %
|
||
|
||
||T1||/||T2|| : 5.7336
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.984989 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.039370 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.037216 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.053481 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.080946 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.057805 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.079896 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.061874 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9980
|
||
|
||
Printed all single excitations greater than 0.197026
|
||
|
||
Printed all double excitations greater than 0.034364
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 45
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1304537429 3.5498269191
|
||
2 0.2490060676 6.7757997764
|
||
3 0.3970828568 10.8051741802
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.485345957524418
|
||
@@ 3 2 -7.366793632790627
|
||
@@ 3 3 -7.218716843579022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5498 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5855 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4145 %
|
||
|
||
||T1||/||T2|| : 15.4997
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.767063 |
|
||
| 3 1 | 2 1 | 2 | | 0.612064 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.023149 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.032027 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.023099 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.026259 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.018850 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9829
|
||
|
||
|
||
Printed all single excitations greater than 0.199585
|
||
|
||
|
||
Printed all double excitations greater than 0.012877
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7758 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1226 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8774 %
|
||
|
||
||T1||/||T2|| : 10.6287
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.626812 |
|
||
| 3 1 | 2 1 | 2 | | 0.761195 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.033646 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.042473 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.028463 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.031478 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.021316 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.027472 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.033658 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.022814 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.023824 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9902
|
||
|
||
|
||
Printed all single excitations greater than 0.199121
|
||
|
||
|
||
Printed all double excitations greater than 0.018734
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8052 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4750 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5250 %
|
||
|
||
||T1||/||T2|| : 13.7655
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 2 1 | 2 | | 0.208131 |
|
||
| 3 1 | 3 1 | 3 | | -0.973010 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.015741 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.032634 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.035045 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.029217 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.025917 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.020044 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9973
|
||
|
||
|
||
Printed all single excitations greater than 0.199474
|
||
|
||
|
||
Printed all double excitations greater than 0.014491
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 2
|
||
Start vector guessed from diagonal
|
||
... selected element no. 6
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4187300451 11.3942241364
|
||
2 0.6941491753 18.8887599085
|
||
3 0.8191766036 22.2909292956
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.197069655340295
|
||
@@ 4 2 -6.921650525086568
|
||
@@ 4 3 -6.796623096831029
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3942 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.3085 %
|
||
|
||
Double Excitation Contribution : 4.6915 %
|
||
|
||
||T1||/||T2|| : 4.5072
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.976261 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.056310 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.053481 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.053481 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.067807 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.081171 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.087798 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.089344 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.066572 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.050835 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9979
|
||
|
||
Printed all single excitations greater than 0.976261
|
||
|
||
Printed all double excitations greater than 0.043320
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8888 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2706 %
|
||
|
||
Double Excitation Contribution : 99.7294 %
|
||
|
||
||T1||/||T2|| : 0.0521
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.052016 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998410 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
Printed all single excitations greater than 0.010403
|
||
|
||
Printed all double excitations greater than 0.199729
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2909 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.707103 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707111 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
Converging for 3 roots.
|
||
Start vector guessed from diagonal
|
||
... selected element no. 1
|
||
Start vector guessed from diagonal
|
||
... selected element no. 27
|
||
Start vector guessed from diagonal
|
||
... selected element no. 31
|
||
|
||
|
||
SYMMETRY CLASS NR. 4
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4143943256 11.2762432087
|
||
2 0.6933240108 18.8663060395
|
||
3 0.8191796644 22.2910125854
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.201405374787501
|
||
@@ 4 2 -6.922475689616151
|
||
@@ 4 3 -6.796620035985870
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.2762 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4854 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5146 %
|
||
|
||
||T1||/||T2|| : 13.9044
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.997424 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.030236 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.037955 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.031686 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.029882 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.024364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9998
|
||
|
||
|
||
Printed all single excitations greater than 0.997424
|
||
|
||
|
||
Printed all double excitations greater than 0.014347
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 18.8663 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 1.000000 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 22.2910 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0031 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9969 %
|
||
|
||
||T1||/||T2|| : 0.0056
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.005574 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999984 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.005574
|
||
|
||
|
||
Printed all double excitations greater than 0.199997
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.6157997004017393
|
||
Iter. 1: Coupled cluster CCSD energy : -7.6229608471900923
|
||
Iter. 2: Coupled cluster CCSD energy : -7.6265705665188026
|
||
Iter. 3: Coupled cluster CCSD energy : -7.6267591818821403
|
||
Iter. 4: Coupled cluster CCSD energy : -7.6268440848489245
|
||
Iter. 5: Coupled cluster CCSD energy : -7.6268427159625025
|
||
Iter. 6: Coupled cluster CCSD energy : -7.6268489871066611
|
||
Iter. 7: Coupled cluster CCSD energy : -7.6268539227479497
|
||
Iter. 8: Coupled cluster CCSD energy : -7.6268536753875606
|
||
Iter. 9: Coupled cluster CCSD energy : -7.6268535440118121
|
||
Iter. 10: Coupled cluster CCSD energy : -7.6268534464634108
|
||
Iter. 11: Coupled cluster CCSD energy : -7.6268534270600981
|
||
Iter. 12: Coupled cluster CCSD energy : -7.6268534322152464
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.626853432215
|
||
Final 2-norm of the CC vector function: 2.82394319D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.5906840225
|
||
|
||
Total RSTAR energy: -7.6157997004
|
||
|
||
Total CCSD energy: -7.6268534322
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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 0.1047776924 2.8511460449
|
||
2 0.2256103956 6.1391711577
|
||
3 0.2482862076 6.7562113899
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.522075739801176
|
||
@@ 1 2 -7.401243036568527
|
||
@@ 1 3 -7.378567224585090
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9149 %
|
||
|
||
Double Excitation Contribution : 9.0851 %
|
||
|
||
||T1||/||T2|| : 3.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.875794 |
|
||
| 1 1 | 3 1 | 3 | | -0.325382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190699
|
||
|
||
Printed all double excitations greater than 0.060283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0738 %
|
||
|
||
Double Excitation Contribution : 8.9262 %
|
||
|
||
||T1||/||T2|| : 3.1942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.928074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.190865
|
||
|
||
Printed all double excitations greater than 0.059754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8449 %
|
||
|
||
Double Excitation Contribution : 9.1551 %
|
||
|
||
||T1||/||T2|| : 3.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.343685 |
|
||
| 1 1 | 3 1 | 3 | | 0.874508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064268 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.122277 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.068620 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147460 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114597 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104135 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190625
|
||
|
||
Printed all double excitations greater than 0.060515
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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 0.0904470950 2.4611906529
|
||
2 0.2011120490 5.4725372357
|
||
3 0.2469257050 6.7191902301
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.536406337209894
|
||
@@ 1 2 -7.425741383173260
|
||
@@ 1 3 -7.379927727214501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
|
||
|
||
||T1||/||T2|| : 9.2790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876868 |
|
||
| 1 1 | 2 1 | 2 | | -0.328703 |
|
||
| 1 1 | 3 1 | 3 | | -0.294492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0198 %
|
||
|
||
||T1||/||T2|| : 6.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.236373 |
|
||
| 1 1 | 2 1 | 2 | | 0.900468 |
|
||
| 1 1 | 3 1 | 3 | | -0.287748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.197970
|
||
|
||
|
||
Printed all double excitations greater than 0.028424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4489 %
|
||
|
||
||T1||/||T2|| : 6.3114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.371278 |
|
||
| 1 1 | 3 1 | 3 | | 0.890556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052092 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064517 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033623 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074113 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056661 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053548 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.049232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197536
|
||
|
||
|
||
Printed all double excitations greater than 0.031298
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1536229169 4.1802922140
|
||
2 0.2573602085 7.0031275126
|
||
3 0.4291318429 11.6772714545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.473230515361768
|
||
@@ 2 2 -7.369493223760258
|
||
@@ 2 3 -7.197721589291307
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.839907 |
|
||
| 2 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3653 %
|
||
|
||
Double Excitation Contribution : 9.6347 %
|
||
|
||
||T1||/||T2|| : 3.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.431547 |
|
||
| 2 1 | 2 1 | 2 | | 0.846947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190121
|
||
|
||
Printed all double excitations greater than 0.062080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7517 %
|
||
|
||
Double Excitation Contribution : 10.2483 %
|
||
|
||
||T1||/||T2|| : 2.9593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.946516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1281787190 3.4879203696
|
||
2 0.2428547334 6.6084134565
|
||
3 0.3906025453 10.6288359330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.498674713238286
|
||
@@ 2 2 -7.383998698860535
|
||
@@ 2 3 -7.236250886935492
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.778325 |
|
||
| 2 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
|
||
|
||
||T1||/||T2|| : 6.3931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.592777 |
|
||
| 2 1 | 2 1 | 2 | | 0.778962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197597
|
||
|
||
|
||
Printed all double excitations greater than 0.030908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
|
||
|
||
||T1||/||T2|| : 6.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.968805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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 0.1536229169 4.1802922140
|
||
2 0.2573602085 7.0031275126
|
||
3 0.4291318429 11.6772714545
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.473230515361768
|
||
@@ 3 2 -7.369493223760259
|
||
@@ 3 3 -7.197721589291308
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.839907 |
|
||
| 3 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3653 %
|
||
|
||
Double Excitation Contribution : 9.6347 %
|
||
|
||
||T1||/||T2|| : 3.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.431547 |
|
||
| 3 1 | 2 1 | 2 | | 0.846947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190121
|
||
|
||
Printed all double excitations greater than 0.062080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7517 %
|
||
|
||
Double Excitation Contribution : 10.2483 %
|
||
|
||
||T1||/||T2|| : 2.9593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.946516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064026
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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 0.1281787190 3.4879203696
|
||
2 0.2428547334 6.6084134565
|
||
3 0.3906025453 10.6288359330
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.498674713238287
|
||
@@ 3 2 -7.383998698860535
|
||
@@ 3 3 -7.236250886935493
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.778325 |
|
||
| 3 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
|
||
|
||
||T1||/||T2|| : 6.3931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.592777 |
|
||
| 3 1 | 2 1 | 2 | | 0.778962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197597
|
||
|
||
|
||
Printed all double excitations greater than 0.030908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
|
||
|
||
||T1||/||T2|| : 6.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.968805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029822
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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 0.3986905441 10.8489215756
|
||
2 0.5048968900 13.7389432610
|
||
3 0.6144864910 16.7210279972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.228162888142228
|
||
@@ 4 2 -7.121956542186593
|
||
@@ 4 3 -7.012366941261640
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0374 %
|
||
|
||
Double Excitation Contribution : 18.9626 %
|
||
|
||
||T1||/||T2|| : 2.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.900207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.900207
|
||
|
||
Printed all double excitations greater than 0.087092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5221 %
|
||
|
||
Double Excitation Contribution : 92.4779 %
|
||
|
||
||T1||/||T2|| : 0.2852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.274264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9024
|
||
|
||
Printed all single excitations greater than 0.274264
|
||
|
||
Printed all double excitations greater than 0.192331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.661529 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.225612 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.661529 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.225612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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 0.4060328017 11.0487145699
|
||
2 0.4775412696 12.9945589638
|
||
3 0.6193876941 16.8543965182
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.220820630477003
|
||
@@ 4 2 -7.149312162593526
|
||
@@ 4 3 -7.007465738147121
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
|
||
|
||
||T1||/||T2|| : 6.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.988390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.988390
|
||
|
||
|
||
Printed all double excitations greater than 0.030388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.418967 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9184
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.6199 %
|
||
|
||
||T1||/||T2|| : 0.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.061648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.659276 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.222163 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.659284 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.222148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.012330
|
||
|
||
|
||
Printed all double excitations greater than 0.199620
|
||
|
||
|
||
CCR12 ANSATZ = 0
|
||
|
||
CCR12 APPROX = 0
|
||
|
||
|
||
|
||
*******************************************************************
|
||
* *
|
||
*---------- >---------*
|
||
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
|
||
*---------- >---------*
|
||
* *
|
||
*******************************************************************
|
||
|
||
|
||
The Direct Coupled Cluster Energy Program
|
||
-----------------------------------------
|
||
|
||
|
||
Number of t1 amplitudes : 9
|
||
Number of t2 amplitudes : 66
|
||
Total number of amplitudes in ccsd : 75
|
||
|
||
Iter. 1: Coupled cluster RSTAR energy : -7.6268534322152464
|
||
Iter. 1: Coupled cluster CC3 energy : -7.6268534323088897
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.626853432309
|
||
Final 2-norm of the CC vector function: 6.44113306D-08
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.5906840225
|
||
|
||
Total RSTAR energy: -7.6268534322
|
||
|
||
Total CC3 energy: -7.6268534323
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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: 75
|
||
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= 0.248286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1047776921 2.8511460366
|
||
2 0.2256103917 6.1391710503
|
||
3 0.2482862068 6.7562113660
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.522075740201174
|
||
@@ 1 2 -7.401243040607797
|
||
@@ 1 3 -7.378567225554137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9149 %
|
||
|
||
Double Excitation Contribution : 9.0851 %
|
||
|
||
||T1||/||T2|| : 3.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.875794 |
|
||
| 1 1 | 3 1 | 3 | | -0.325382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190699
|
||
|
||
Printed all double excitations greater than 0.060283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0738 %
|
||
|
||
Double Excitation Contribution : 8.9262 %
|
||
|
||
||T1||/||T2|| : 3.1942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.928074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.190865
|
||
|
||
Printed all double excitations greater than 0.059754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8449 %
|
||
|
||
Double Excitation Contribution : 9.1551 %
|
||
|
||
||T1||/||T2|| : 3.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.343685 |
|
||
| 1 1 | 3 1 | 3 | | 0.874508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064268 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.122277 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.068620 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147460 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114597 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104135 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190625
|
||
|
||
Printed all double excitations greater than 0.060515
|
||
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= 0.248286
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104778 2.851146
|
||
2 0.225610 6.139171
|
||
3 0.248286 6.756211
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.378567225554137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9149 %
|
||
|
||
Double Excitation Contribution : 9.0851 %
|
||
|
||
||T1||/||T2|| : 3.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.875794 |
|
||
| 1 1 | 3 1 | 3 | | -0.325382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190699
|
||
|
||
Printed all double excitations greater than 0.060283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0738 %
|
||
|
||
Double Excitation Contribution : 8.9262 %
|
||
|
||
||T1||/||T2|| : 3.1942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.928074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.190865
|
||
|
||
Printed all double excitations greater than 0.059754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7562 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.8449 %
|
||
|
||
Double Excitation Contribution : 9.1551 %
|
||
|
||
||T1||/||T2|| : 3.1501
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.343685 |
|
||
| 1 1 | 3 1 | 3 | | 0.874508 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.064268 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.122277 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.068620 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.147460 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | 0.114597 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | -0.104135 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | 0.100038 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9810
|
||
|
||
Printed all single excitations greater than 0.190625
|
||
|
||
Printed all double excitations greater than 0.060515
|
||
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= 0.225610
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104778 2.851146
|
||
2 0.225610 6.139171
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.401243040607797
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9149 %
|
||
|
||
Double Excitation Contribution : 9.0851 %
|
||
|
||
||T1||/||T2|| : 3.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.875794 |
|
||
| 1 1 | 3 1 | 3 | | -0.325382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190699
|
||
|
||
Printed all double excitations greater than 0.060283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1392 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.0738 %
|
||
|
||
Double Excitation Contribution : 8.9262 %
|
||
|
||
||T1||/||T2|| : 3.1942
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 2 1 | 2 | | 0.928074 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.110721 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.170940 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | 0.095786 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | -0.129035 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | 0.112987 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9703
|
||
|
||
Printed all single excitations greater than 0.190865
|
||
|
||
Printed all double excitations greater than 0.059754
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.104778
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.104778 2.851146
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.522075740201174
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.8511 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.9149 %
|
||
|
||
Double Excitation Contribution : 9.0851 %
|
||
|
||
||T1||/||T2|| : 3.1634
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.875794 |
|
||
| 1 1 | 3 1 | 3 | | -0.325382 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.123079 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.168807 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | 0.122454 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | -0.093997 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | 0.094260 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9743
|
||
|
||
Printed all single excitations greater than 0.190699
|
||
|
||
Printed all double excitations greater than 0.060283
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 1
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 141
|
||
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= 0.246926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.0904470931 2.4611906014
|
||
2 0.2011120493 5.4725372440
|
||
3 0.2469257032 6.7191901803
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.536406339196452
|
||
@@ 1 2 -7.425741382964733
|
||
@@ 1 3 -7.379927729139501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
|
||
|
||
||T1||/||T2|| : 9.2790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876868 |
|
||
| 1 1 | 2 1 | 2 | | -0.328703 |
|
||
| 1 1 | 3 1 | 3 | | -0.294492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0198 %
|
||
|
||
||T1||/||T2|| : 6.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.236373 |
|
||
| 1 1 | 2 1 | 2 | | 0.900468 |
|
||
| 1 1 | 3 1 | 3 | | -0.287748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.197970
|
||
|
||
|
||
Printed all double excitations greater than 0.028424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4489 %
|
||
|
||
||T1||/||T2|| : 6.3114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.371278 |
|
||
| 1 1 | 3 1 | 3 | | 0.890556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052092 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064517 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033623 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074113 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056661 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053548 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.049232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197536
|
||
|
||
|
||
Printed all double excitations greater than 0.031298
|
||
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= 0.246926
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.090447 2.461191
|
||
2 0.201112 5.472537
|
||
3 0.246926 6.719190
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 3 -7.379927729139501
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
|
||
|
||
||T1||/||T2|| : 9.2790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876868 |
|
||
| 1 1 | 2 1 | 2 | | -0.328703 |
|
||
| 1 1 | 3 1 | 3 | | -0.294492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0198 %
|
||
|
||
||T1||/||T2|| : 6.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.236373 |
|
||
| 1 1 | 2 1 | 2 | | 0.900468 |
|
||
| 1 1 | 3 1 | 3 | | -0.287748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.197970
|
||
|
||
|
||
Printed all double excitations greater than 0.028424
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.7192 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.5511 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.4489 %
|
||
|
||
||T1||/||T2|| : 6.3114
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.371278 |
|
||
| 1 1 | 3 1 | 3 | | 0.890556 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052092 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.064517 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.033623 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.074113 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | 0.056661 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | -0.053548 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | 0.049232 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9762
|
||
|
||
|
||
Printed all single excitations greater than 0.197536
|
||
|
||
|
||
Printed all double excitations greater than 0.031298
|
||
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= 0.201112
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.090447 2.461191
|
||
2 0.201112 5.472537
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 2 -7.425741382964733
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
|
||
|
||
||T1||/||T2|| : 9.2790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876868 |
|
||
| 1 1 | 2 1 | 2 | | -0.328703 |
|
||
| 1 1 | 3 1 | 3 | | -0.294492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021430
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.4725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.9802 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.0198 %
|
||
|
||
||T1||/||T2|| : 6.9649
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.236373 |
|
||
| 1 1 | 2 1 | 2 | | 0.900468 |
|
||
| 1 1 | 3 1 | 3 | | -0.287748 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.089115 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.029623 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | 0.045435 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | -0.055036 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | 0.053395 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9830
|
||
|
||
|
||
Printed all single excitations greater than 0.197970
|
||
|
||
|
||
Printed all double excitations greater than 0.028424
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.090447
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.090447 2.461191
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 1 1 -7.536406339196452
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 2.4612 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.8519 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.1481 %
|
||
|
||
||T1||/||T2|| : 9.2790
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 1 1 | 1 1 | 1 | | 0.876868 |
|
||
| 1 1 | 2 1 | 2 | | -0.328703 |
|
||
| 1 1 | 3 1 | 3 | | -0.294492 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.050251 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | 0.048898 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | -0.048020 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | 0.042404 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9863
|
||
|
||
|
||
Printed all single excitations greater than 0.198849
|
||
|
||
|
||
Printed all double excitations greater than 0.021430
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.429132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1536229159 4.1802921887
|
||
2 0.2573602076 7.0031274902
|
||
3 0.4291318419 11.6772714273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.473230516383823
|
||
@@ 2 2 -7.369493224676378
|
||
@@ 2 3 -7.197721590386875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.839907 |
|
||
| 2 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3653 %
|
||
|
||
Double Excitation Contribution : 9.6347 %
|
||
|
||
||T1||/||T2|| : 3.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.431547 |
|
||
| 2 1 | 2 1 | 2 | | 0.846947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190121
|
||
|
||
Printed all double excitations greater than 0.062080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7517 %
|
||
|
||
Double Excitation Contribution : 10.2483 %
|
||
|
||
||T1||/||T2|| : 2.9593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.946516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064026
|
||
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= 0.429132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153623 4.180292
|
||
2 0.257360 7.003127
|
||
3 0.429132 11.677271
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.197721590386874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.839907 |
|
||
| 2 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3653 %
|
||
|
||
Double Excitation Contribution : 9.6347 %
|
||
|
||
||T1||/||T2|| : 3.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.431547 |
|
||
| 2 1 | 2 1 | 2 | | 0.846947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190121
|
||
|
||
Printed all double excitations greater than 0.062080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7517 %
|
||
|
||
Double Excitation Contribution : 10.2483 %
|
||
|
||
||T1||/||T2|| : 2.9593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.946516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064026
|
||
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= 0.257360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153623 4.180292
|
||
2 0.257360 7.003127
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.369493224676378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.839907 |
|
||
| 2 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3653 %
|
||
|
||
Double Excitation Contribution : 9.6347 %
|
||
|
||
||T1||/||T2|| : 3.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.431547 |
|
||
| 2 1 | 2 1 | 2 | | 0.846947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190121
|
||
|
||
Printed all double excitations greater than 0.062080
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153623 4.180292
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.473230516383824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.839907 |
|
||
| 2 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 2
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.390603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1281787175 3.4879203303
|
||
2 0.2428547314 6.6084134025
|
||
3 0.3906025438 10.6288358936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.498674714778098
|
||
@@ 2 2 -7.383998700939346
|
||
@@ 2 3 -7.236250888477022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.778325 |
|
||
| 2 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
|
||
|
||
||T1||/||T2|| : 6.3931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.592777 |
|
||
| 2 1 | 2 1 | 2 | | 0.778962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197597
|
||
|
||
|
||
Printed all double excitations greater than 0.030908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
|
||
|
||
||T1||/||T2|| : 6.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.968805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029822
|
||
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= 0.390603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128179 3.487920
|
||
2 0.242855 6.608413
|
||
3 0.390603 10.628836
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 3 -7.236250888477022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.778325 |
|
||
| 2 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
|
||
|
||
||T1||/||T2|| : 6.3931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.592777 |
|
||
| 2 1 | 2 1 | 2 | | 0.778962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197597
|
||
|
||
|
||
Printed all double excitations greater than 0.030908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
|
||
|
||
||T1||/||T2|| : 6.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 3 1 | 3 | | -0.968805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029822
|
||
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= 0.242855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128179 3.487920
|
||
2 0.242855 6.608413
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 2 -7.383998700939346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.778325 |
|
||
| 2 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
|
||
|
||
||T1||/||T2|| : 6.3931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | -0.592777 |
|
||
| 2 1 | 2 1 | 2 | | 0.778962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197597
|
||
|
||
|
||
Printed all double excitations greater than 0.030908
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.128179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128179 3.487920
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 2 1 -7.498674714778098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 2 1 | 1 1 | 1 | | 0.778325 |
|
||
| 2 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 44
|
||
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= 0.429132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1536229159 4.1802921887
|
||
2 0.2573602076 7.0031274902
|
||
3 0.4291318419 11.6772714273
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.473230516383824
|
||
@@ 3 2 -7.369493224676378
|
||
@@ 3 3 -7.197721590386874
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.839907 |
|
||
| 3 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3653 %
|
||
|
||
Double Excitation Contribution : 9.6347 %
|
||
|
||
||T1||/||T2|| : 3.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.431547 |
|
||
| 3 1 | 2 1 | 2 | | 0.846947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190121
|
||
|
||
Printed all double excitations greater than 0.062080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7517 %
|
||
|
||
Double Excitation Contribution : 10.2483 %
|
||
|
||
||T1||/||T2|| : 2.9593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.946516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064026
|
||
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= 0.429132
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153623 4.180292
|
||
2 0.257360 7.003127
|
||
3 0.429132 11.677271
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.197721590386875
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.839907 |
|
||
| 3 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3653 %
|
||
|
||
Double Excitation Contribution : 9.6347 %
|
||
|
||
||T1||/||T2|| : 3.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.431547 |
|
||
| 3 1 | 2 1 | 2 | | 0.846947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190121
|
||
|
||
Printed all double excitations greater than 0.062080
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.6773 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.7517 %
|
||
|
||
Double Excitation Contribution : 10.2483 %
|
||
|
||
||T1||/||T2|| : 2.9593
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.946516 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | 0.127721 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | -0.178497 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.106784 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.137062 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.133302 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9960
|
||
|
||
Printed all single excitations greater than 0.189475
|
||
|
||
Printed all double excitations greater than 0.064026
|
||
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= 0.257360
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153623 4.180292
|
||
2 0.257360 7.003127
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.369493224676378
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.839907 |
|
||
| 3 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.0031 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.3653 %
|
||
|
||
Double Excitation Contribution : 9.6347 %
|
||
|
||
||T1||/||T2|| : 3.0625
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.431547 |
|
||
| 3 1 | 2 1 | 2 | | 0.846947 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.089743 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.075619 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.133808 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.135489 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.119786 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | -0.085991 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | 0.098703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9925
|
||
|
||
Printed all single excitations greater than 0.190121
|
||
|
||
Printed all double excitations greater than 0.062080
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.153623
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.153623 4.180292
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.473230516383824
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.1803 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 89.0564 %
|
||
|
||
Double Excitation Contribution : 10.9436 %
|
||
|
||
||T1||/||T2|| : 2.8527
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.839907 |
|
||
| 3 1 | 2 1 | 2 | | 0.429460 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.138578 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.159037 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | 0.113400 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | -0.110338 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | 0.107852 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.083900 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080737 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.070746 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9948
|
||
|
||
Printed all single excitations greater than 0.188739
|
||
|
||
Printed all double excitations greater than 0.066162
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 3
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 84
|
||
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= 0.390603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1281787175 3.4879203303
|
||
2 0.2428547314 6.6084134025
|
||
3 0.3906025438 10.6288358936
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.498674714778098
|
||
@@ 3 2 -7.383998700939346
|
||
@@ 3 3 -7.236250888477022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.778325 |
|
||
| 3 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
|
||
|
||
||T1||/||T2|| : 6.3931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.592777 |
|
||
| 3 1 | 2 1 | 2 | | 0.778962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197597
|
||
|
||
|
||
Printed all double excitations greater than 0.030908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
|
||
|
||
||T1||/||T2|| : 6.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.968805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029822
|
||
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= 0.390603
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128179 3.487920
|
||
2 0.242855 6.608413
|
||
3 0.390603 10.628836
|
||
|
||
Converged root to diff. -0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 3 -7.236250888477022
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.778325 |
|
||
| 3 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
|
||
|
||
||T1||/||T2|| : 6.3931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.592777 |
|
||
| 3 1 | 2 1 | 2 | | 0.778962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197597
|
||
|
||
|
||
Printed all double excitations greater than 0.030908
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.6288 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.7766 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.2234 %
|
||
|
||
||T1||/||T2|| : 6.6315
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 3 1 | 3 | | -0.968805 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | -0.077679 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | 0.076628 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.051863 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.047571 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.047911 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9786
|
||
|
||
|
||
Printed all single excitations greater than 0.197764
|
||
|
||
|
||
Printed all double excitations greater than 0.029822
|
||
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= 0.242855
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128179 3.487920
|
||
2 0.242855 6.608413
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 2 -7.383998700939346
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.778325 |
|
||
| 3 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6084 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6118 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3882 %
|
||
|
||
||T1||/||T2|| : 6.3931
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | -0.592777 |
|
||
| 3 1 | 2 1 | 2 | | 0.778962 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.049952 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.060337 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.041514 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.048203 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.046169 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.050822 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.061590 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | -0.039972 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | 0.041158 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | -0.035460 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9907
|
||
|
||
|
||
Printed all single excitations greater than 0.197597
|
||
|
||
|
||
Printed all double excitations greater than 0.030908
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.128179
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.128179 3.487920
|
||
|
||
Converged root to diff. -0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 3 1 -7.498674714778098
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4879 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.3555 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.6445 %
|
||
|
||
||T1||/||T2|| : 7.7337
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 3 1 | 1 1 | 1 | | 0.778325 |
|
||
| 3 1 | 2 1 | 2 | | 0.590872 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.049963 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.061916 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | -0.041921 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.046183 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.042538 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.028861 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.035456 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9844
|
||
|
||
|
||
Printed all single excitations greater than 0.198349
|
||
|
||
|
||
Printed all double excitations greater than 0.025647
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 1
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 26
|
||
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= 0.614486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.3986905433 10.8489215555
|
||
2 0.5048968900 13.7389432589
|
||
3 0.6144864910 16.7210279997
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.228162888977792
|
||
@@ 4 2 -7.121956542356434
|
||
@@ 4 3 -7.012366941261642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0374 %
|
||
|
||
Double Excitation Contribution : 18.9626 %
|
||
|
||
||T1||/||T2|| : 2.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.900207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.900207
|
||
|
||
Printed all double excitations greater than 0.087092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5221 %
|
||
|
||
Double Excitation Contribution : 92.4779 %
|
||
|
||
||T1||/||T2|| : 0.2852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.274264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9024
|
||
|
||
Printed all single excitations greater than 0.274264
|
||
|
||
Printed all double excitations greater than 0.192331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.661529 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.225612 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.661529 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.225612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.614486
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398691 10.848922
|
||
2 0.504897 13.738943
|
||
3 0.614486 16.721028
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.012366941261642
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0374 %
|
||
|
||
Double Excitation Contribution : 18.9626 %
|
||
|
||
||T1||/||T2|| : 2.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.900207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.900207
|
||
|
||
Printed all double excitations greater than 0.087092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5221 %
|
||
|
||
Double Excitation Contribution : 92.4779 %
|
||
|
||
||T1||/||T2|| : 0.2852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.274264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9024
|
||
|
||
Printed all single excitations greater than 0.274264
|
||
|
||
Printed all double excitations greater than 0.192331
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.7210 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution : 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.661529 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.225612 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.661529 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | 0.225612 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
Printed all single excitations greater than 0.010000
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
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= 0.504897
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398691 10.848922
|
||
2 0.504897 13.738943
|
||
|
||
Converged root to diff. -0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.121956542356434
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0374 %
|
||
|
||
Double Excitation Contribution : 18.9626 %
|
||
|
||
||T1||/||T2|| : 2.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.900207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.900207
|
||
|
||
Printed all double excitations greater than 0.087092
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 13.7389 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 7.5221 %
|
||
|
||
Double Excitation Contribution : 92.4779 %
|
||
|
||
||T1||/||T2|| : 0.2852
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | -0.274264 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.423008 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.451651 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.451651 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.390003 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9024
|
||
|
||
Printed all single excitations greater than 0.274264
|
||
|
||
Printed all double excitations greater than 0.192331
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.398691
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.398691 10.848922
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.228162888977792
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 10.8489 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 81.0374 %
|
||
|
||
Double Excitation Contribution : 18.9626 %
|
||
|
||
||T1||/||T2|| : 2.0673
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.900207 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.115296 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | -0.150192 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | -0.150192 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.186095 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | -0.096986 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | -0.096986 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.111462 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.140150 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | 0.097779 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | -0.102181 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | 0.094699 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
Printed all single excitations greater than 0.900207
|
||
|
||
Printed all double excitations greater than 0.087092
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
Symmetry class Nr.: 4
|
||
Multiplicity : 3
|
||
--------------------------
|
||
|
||
Length of Excitation vectors in this class is: 51
|
||
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= 0.619388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4060328001 11.0487145259
|
||
2 0.4775412697 12.9945589663
|
||
3 0.6193876942 16.8543965210
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.220820632189796
|
||
@@ 4 2 -7.149312162593526
|
||
@@ 4 3 -7.007465738138995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
|
||
|
||
||T1||/||T2|| : 6.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.988390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.988390
|
||
|
||
|
||
Printed all double excitations greater than 0.030388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.418967 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9184
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.6199 %
|
||
|
||
||T1||/||T2|| : 0.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.061648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.659276 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.222163 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.659284 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.222148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.012330
|
||
|
||
|
||
Printed all double excitations greater than 0.199620
|
||
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= 0.619388
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406033 11.048715
|
||
2 0.477541 12.994559
|
||
3 0.619388 16.854397
|
||
|
||
Converged root to diff. 0.000000 for root 3 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 3 -7.007465738138995
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
|
||
|
||
||T1||/||T2|| : 6.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.988390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.988390
|
||
|
||
|
||
Printed all double excitations greater than 0.030388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.418967 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9184
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.8544 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.3801 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.6199 %
|
||
|
||
||T1||/||T2|| : 0.0618
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.061648 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.659276 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | -0.222163 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.659284 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.222148 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9858
|
||
|
||
|
||
Printed all single excitations greater than 0.012330
|
||
|
||
|
||
Printed all double excitations greater than 0.199620
|
||
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= 0.477541
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406033 11.048715
|
||
2 0.477541 12.994559
|
||
|
||
Converged root to diff. 0.000000 for root 2 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 2 -7.149312162593526
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
|
||
|
||
||T1||/||T2|| : 6.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.988390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.988390
|
||
|
||
|
||
Printed all double excitations greater than 0.030388
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.9946 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0000 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 100.0000 %
|
||
|
||
||T1||/||T2|| : 0.0000
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | (-) 1 | -0.418967 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.472724 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.472725 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.470063 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9184
|
||
|
||
|
||
Printed all single excitations greater than 0.001000
|
||
|
||
|
||
Printed all double excitations greater than 0.200000
|
||
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.406033
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.406033 11.048715
|
||
|
||
Converged root to diff. 0.000000 for root 1 in 2 iterations
|
||
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@@ 4 1 -7.220820632189796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.0487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.6914 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.3086 %
|
||
|
||
||T1||/||T2|| : 6.5051
|
||
|
||
Norm of Total Amplitude Vector : 1.0000
|
||
|
||
|
||
+=============================================================================+
|
||
| symmetry| orbital index | Excitation Numbers | Amplitude |
|
||
| Index | a b i j | NAI NBJ | NAIBJ | |
|
||
+=============================================================================+
|
||
| 4 1 | 1 1 | 1 | | 0.988390 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.071371 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.083627 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | -0.059616 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | 0.056491 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | -0.056364 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9995
|
||
|
||
|
||
Printed all single excitations greater than 0.988390
|
||
|
||
|
||
Printed all double excitations greater than 0.030388
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.5906840225
|
||
Total MP2 energy: -7.6157155763
|
||
Total CC2 energy: -7.6157997004
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1130007 | 3.07491 | 24800.788 | 97.11 |
|
||
| ^1A1 | 2 | 0.2360913 | 6.42437 | 51816.049 | 96.96 |
|
||
| ^1A1 | 3 | 0.2551579 | 6.94320 | 56000.684 | 96.09 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0905961 | 2.46524 | 19883.540 | 99.59 |
|
||
| ^3A1 | 2 | 0.2057709 | 5.59931 | 45161.499 | 99.33 |
|
||
| ^3A1 | 3 | 0.2535796 | 6.90025 | 55654.296 | 99.14 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1638741 | 4.45924 | 35966.210 | 95.87 |
|
||
| ^1B1 | 2 | 0.2647789 | 7.20500 | 58112.259 | 96.40 |
|
||
| ^1B1 | 3 | 0.4408231 | 11.99541 | 96749.487 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1304537 | 3.54983 | 28631.287 | 99.59 |
|
||
| ^3B1 | 2 | 0.2490061 | 6.77580 | 54650.514 | 99.12 |
|
||
| ^3B1 | 3 | 0.3970829 | 10.80517 | 87149.613 | 99.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1638741 | 4.45924 | 35966.210 | 95.87 |
|
||
| ^1B2 | 2 | 0.2647789 | 7.20500 | 58112.259 | 96.40 |
|
||
| ^1B2 | 3 | 0.4408231 | 11.99541 | 96749.487 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1304537 | 3.54983 | 28631.287 | 99.59 |
|
||
| ^3B2 | 2 | 0.2490061 | 6.77580 | 54650.514 | 99.12 |
|
||
| ^3B2 | 3 | 0.3970829 | 10.80517 | 87149.613 | 99.48 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4187300 | 11.39422 | 91900.621 | 95.31 |
|
||
| ^1A2 | 2 | 0.6941492 | 18.88876 | 152348.133 | 0.27 |
|
||
| ^1A2 | 3 | 0.8191766 | 22.29093 | 179788.481 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4143943 | 11.27624 | 90949.041 | 99.49 |
|
||
| ^3A2 | 2 | 0.6933240 | 18.86631 | 152167.030 | 0.00 |
|
||
| ^3A2 | 3 | 0.8191797 | 22.29101 | 179789.153 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.5027989938
|
||
2 ^1A1 -7.3797084062
|
||
3 ^1A1 -7.3606418094
|
||
1 ^3A1 -7.5252036268
|
||
2 ^3A1 -7.4100287683
|
||
3 ^3A1 -7.3622200681
|
||
1 ^1B1 -7.4519255885
|
||
2 ^1B1 -7.3510207656
|
||
3 ^1B1 -7.1749766001
|
||
1 ^3B1 -7.4853459575
|
||
2 ^3B1 -7.3667936328
|
||
3 ^3B1 -7.2187168436
|
||
1 ^1B2 -7.4519255885
|
||
2 ^1B2 -7.3510207656
|
||
3 ^1B2 -7.1749766001
|
||
1 ^3B2 -7.4853459575
|
||
2 ^3B2 -7.3667936328
|
||
3 ^3B2 -7.2187168436
|
||
1 ^1A2 -7.1970696553
|
||
2 ^1A2 -6.9216505251
|
||
3 ^1A2 -6.7966230968
|
||
1 ^3A2 -7.2014053748
|
||
2 ^3A2 -6.9224756896
|
||
3 ^3A2 -6.7966200360
|
||
|
||
|
||
Total SCF energy: -7.5906840225
|
||
Total RSTAR energy: -7.6157997004
|
||
Total CCSD energy: -7.6268534322
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1047777 | 2.85115 | 22996.045 | 90.91 |
|
||
| ^1A1 | 2 | 0.2256104 | 6.13917 | 49515.758 | 91.07 |
|
||
| ^1A1 | 3 | 0.2482862 | 6.75621 | 54492.523 | 90.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0904471 | 2.46119 | 19850.843 | 98.85 |
|
||
| ^3A1 | 2 | 0.2011120 | 5.47254 | 44138.992 | 97.98 |
|
||
| ^3A1 | 3 | 0.2469257 | 6.71919 | 54193.928 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 |
|
||
| ^1B1 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 |
|
||
| ^1B1 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 |
|
||
| ^3B1 | 2 | 0.2428547 | 6.60841 | 53300.453 | 97.61 |
|
||
| ^3B1 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 |
|
||
| ^1B2 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 |
|
||
| ^1B2 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 |
|
||
| ^3B2 | 2 | 0.2428547 | 6.60841 | 53300.453 | 97.61 |
|
||
| ^3B2 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3986905 | 10.84892 | 87502.459 | 81.04 |
|
||
| ^1A2 | 2 | 0.5048969 | 13.73894 | 110812.058 | 7.52 |
|
||
| ^1A2 | 3 | 0.6144865 | 16.72103 | 134864.195 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4060328 | 11.04871 | 89113.899 | 97.69 |
|
||
| ^3A2 | 2 | 0.4775413 | 12.99456 | 104808.193 | 0.00 |
|
||
| ^3A2 | 3 | 0.6193877 | 16.85440 | 135939.885 | 0.38 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.5220757398
|
||
2 ^1A1 -7.4012430366
|
||
3 ^1A1 -7.3785672246
|
||
1 ^3A1 -7.5364063372
|
||
2 ^3A1 -7.4257413832
|
||
3 ^3A1 -7.3799277272
|
||
1 ^1B1 -7.4732305154
|
||
2 ^1B1 -7.3694932238
|
||
3 ^1B1 -7.1977215893
|
||
1 ^3B1 -7.4986747132
|
||
2 ^3B1 -7.3839986989
|
||
3 ^3B1 -7.2362508869
|
||
1 ^1B2 -7.4732305154
|
||
2 ^1B2 -7.3694932238
|
||
3 ^1B2 -7.1977215893
|
||
1 ^3B2 -7.4986747132
|
||
2 ^3B2 -7.3839986989
|
||
3 ^3B2 -7.2362508869
|
||
1 ^1A2 -7.2281628881
|
||
2 ^1A2 -7.1219565422
|
||
3 ^1A2 -7.0123669413
|
||
1 ^3A2 -7.2208206305
|
||
2 ^3A2 -7.1493121626
|
||
3 ^3A2 -7.0074657381
|
||
|
||
|
||
Total SCF energy: -7.5906840225
|
||
Total RSTAR energy: -7.6268534322
|
||
Total CC3 energy: -7.6268534323
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1047777 | 2.85115 | 22996.045 | 90.91 |
|
||
| ^1A1 | 2 | 0.2256104 | 6.13917 | 49515.757 | 91.07 |
|
||
| ^1A1 | 3 | 0.2482862 | 6.75621 | 54492.523 | 90.84 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.0904471 | 2.46119 | 19850.842 | 98.85 |
|
||
| ^3A1 | 2 | 0.2011120 | 5.47254 | 44138.992 | 97.98 |
|
||
| ^3A1 | 3 | 0.2469257 | 6.71919 | 54193.927 | 97.55 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 |
|
||
| ^1B1 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 |
|
||
| ^1B1 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 |
|
||
| ^3B1 | 2 | 0.2428547 | 6.60841 | 53300.452 | 97.61 |
|
||
| ^3B1 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1536229 | 4.18029 | 33716.333 | 89.06 |
|
||
| ^1B2 | 2 | 0.2573602 | 7.00313 | 56484.036 | 90.37 |
|
||
| ^1B2 | 3 | 0.4291318 | 11.67727 | 94183.552 | 89.75 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1281787 | 3.48792 | 28131.977 | 98.36 |
|
||
| ^3B2 | 2 | 0.2428547 | 6.60841 | 53300.452 | 97.61 |
|
||
| ^3B2 | 3 | 0.3906025 | 10.62884 | 85727.349 | 97.78 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.3986905 | 10.84892 | 87502.459 | 81.04 |
|
||
| ^1A2 | 2 | 0.5048969 | 13.73894 | 110812.058 | 7.52 |
|
||
| ^1A2 | 3 | 0.6144865 | 16.72103 | 134864.195 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4060328 | 11.04871 | 89113.898 | 97.69 |
|
||
| ^3A2 | 2 | 0.4775413 | 12.99456 | 104808.193 | 0.00 |
|
||
| ^3A2 | 3 | 0.6193877 | 16.85440 | 135939.885 | 0.38 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.5220757402
|
||
2 ^1A1 -7.4012430406
|
||
3 ^1A1 -7.3785672256
|
||
1 ^3A1 -7.5364063392
|
||
2 ^3A1 -7.4257413830
|
||
3 ^3A1 -7.3799277291
|
||
1 ^1B1 -7.4732305164
|
||
2 ^1B1 -7.3694932247
|
||
3 ^1B1 -7.1977215904
|
||
1 ^3B1 -7.4986747148
|
||
2 ^3B1 -7.3839987009
|
||
3 ^3B1 -7.2362508885
|
||
1 ^1B2 -7.4732305164
|
||
2 ^1B2 -7.3694932247
|
||
3 ^1B2 -7.1977215904
|
||
1 ^3B2 -7.4986747148
|
||
2 ^3B2 -7.3839987009
|
||
3 ^3B2 -7.2362508885
|
||
1 ^1A2 -7.2281628890
|
||
2 ^1A2 -7.1219565424
|
||
3 ^1A2 -7.0123669413
|
||
1 ^3A2 -7.2208206322
|
||
2 ^3A2 -7.1493121626
|
||
3 ^3A2 -7.0074657381
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 119.164 17.139
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:27 2019
|
||
Host name : nazare086.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 minute 59 seconds
|
||
Total wall time used in DALTON: 17.20 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:27 2019
|
||
Host name : nazare086.cluster
|