8153 lines
335 KiB
Plaintext
8153 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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|
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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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|
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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,
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||
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)
|
||
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)
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||
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
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||
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)
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||
Paal Dahle, University of Oslo, Norway (Parallelization)
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||
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)
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||
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)
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||
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)
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||
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
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||
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
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||
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)
|
||
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
|
||
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)
|
||
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
|
||
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
|
||
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
|
||
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
|
||
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
|
||
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
|
||
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
|
||
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
|
||
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
|
||
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
|
||
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
|
||
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
|
||
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
|
||
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
|
||
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
|
||
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
|
||
David P. Tew, University of Bristol, England (CCSD(R12))
|
||
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
|
||
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
|
||
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
|
||
--------------------------------------------------------------------------------
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||
|
||
Date and time (Linux) : Wed Oct 9 17:21:23 2019
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Host name : nazare079.cluster
|
||
|
||
* Work memory size : 6400000000 = 47.684 gigabytes.
|
||
|
||
* Directories for basis set searches:
|
||
1) /home/CEISAM/jacquemin-d/TITOU/LIH/DZ-FC
|
||
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
|
||
|
||
|
||
Compilation information
|
||
-----------------------
|
||
|
||
Who compiled | blondel-a
|
||
Host | jaws.cluster
|
||
System | Linux-3.10.0-862.9.1.el7.x86_64
|
||
CMake generator | Unix Makefiles
|
||
Processor | x86_64
|
||
64-bit integers | ON
|
||
MPI | OFF
|
||
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/ifort
|
||
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
|
||
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icc
|
||
C compiler version | icc (ICC) 18.0.3 20180410
|
||
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
|
||
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
|
||
| ibraries_2018.3.222/linux/bin/intel64/icpc
|
||
C++ compiler version | icpc (ICC) 18.0.3 20180410
|
||
Static linking | ON
|
||
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
|
||
Git branch | master
|
||
Configuration time | 2018-07-26 15:11:23.544354
|
||
|
||
|
||
Content of the .dal input file
|
||
----------------------------------
|
||
|
||
**DALTON INPUT
|
||
.RUN WAVE FUNCTIONS
|
||
**INTEGRALS
|
||
.DIPLEN
|
||
.DEROVL
|
||
.DERHAM
|
||
**WAVE FUNCTIONS
|
||
.CC
|
||
*CC INP
|
||
.CC2
|
||
.CCSD
|
||
.CC3
|
||
.FREEZE
|
||
1 0
|
||
*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
|
||
Charge=1.0 Atoms=1
|
||
H 0.00000000 0.0000000000 1.900
|
||
|
||
|
||
*******************************************************************
|
||
*********** 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
|
||
------------------------------------------------------------------------
|
||
|
||
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"
|
||
|
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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 -0.23864757 Isotope 1
|
||
1 : 0.00000000 0.00000000 1.66135243 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 -0.2386475661
|
||
H : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.6613524339
|
||
|
||
|
||
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 : 1.005437 0.000000
|
||
|
||
|
||
Max interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
between atoms 2 and 1, "H " and "Li ".
|
||
|
||
Min HX interatomic separation is 1.0054 Angstrom ( 1.9000 Bohr)
|
||
|
||
|
||
Bond distances (Angstrom):
|
||
--------------------------
|
||
|
||
atom 1 atom 2 distance
|
||
------ ------ --------
|
||
bond distance: H Li 1.005437
|
||
|
||
|
||
|
||
|
||
Principal moments of inertia (u*A**2) and principal axes
|
||
--------------------------------------------------------
|
||
|
||
IA 0.000000 0.000000 0.000000 1.000000
|
||
IB 0.890846 0.000000 1.000000 0.000000
|
||
IC 0.890846 1.000000 0.000000 0.000000
|
||
|
||
|
||
Rotational constants
|
||
--------------------
|
||
|
||
@ The molecule is linear.
|
||
|
||
B = 567302.15 MHz ( 18.923163 cm-1)
|
||
|
||
|
||
@ Nuclear repulsion energy : 1.578947368421 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 0.94540974 2.40299171 8.01551754
|
||
|
||
|
||
|
||
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: 0.02 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
|
||
-2.520012 -0.556603 -0.160768 -0.066617
|
||
|
||
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 17:21:23 2019
|
||
Host name : nazare079.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 -7.85672241114 4.92D-01 -7.86D+00 2 0 0 0
|
||
Virial theorem: -V/T = 1.914647
|
||
@ MULPOP Li 0.58; H -0.58;
|
||
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 2 -7.88051054730 1.35D-01 -2.38D-02 2 0 0 0
|
||
Virial theorem: -V/T = 1.938877
|
||
@ MULPOP Li -0.07; H 0.07;
|
||
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
|
||
-----------------------------------------------------------------------------
|
||
@ 3 -7.88349237648 3.40D-02 -2.98D-03 2 0 0 0
|
||
Virial theorem: -V/T = 1.944238
|
||
@ MULPOP Li -0.24; H 0.24;
|
||
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 4 -7.88397388971 1.05D-02 -4.82D-04 2 0 0 0
|
||
Virial theorem: -V/T = 1.945114
|
||
@ MULPOP Li -0.25; H 0.25;
|
||
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
|
||
-----------------------------------------------------------------------------
|
||
@ 5 -7.88404109597 2.47D-03 -6.72D-05 2 0 0 0
|
||
Virial theorem: -V/T = 1.945315
|
||
@ MULPOP Li -0.25; H 0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 6 -7.88404537691 2.65D-04 -4.28D-06 2 0 0 0
|
||
Virial theorem: -V/T = 1.945350
|
||
@ MULPOP Li -0.25; H 0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 7 -7.88404541392 2.64D-05 -3.70D-08 2 0 0 0
|
||
Virial theorem: -V/T = 1.945361
|
||
@ MULPOP Li -0.25; H 0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 8 -7.88404541413 3.79D-06 -2.07D-10 2 0 0 0
|
||
Virial theorem: -V/T = 1.945362
|
||
@ MULPOP Li -0.25; H 0.25;
|
||
-----------------------------------------------------------------------------
|
||
@ 9 -7.88404541413 5.30D-07 -4.28D-12 2 0 0 0
|
||
|
||
@ *** DIIS converged in 9 iterations !
|
||
@ Converged SCF energy, gradient: -7.884045414131 5.30D-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 -2.44012497 -0.32189947 0.00792878 0.09375802 0.14806545
|
||
0.33597300 0.37678342 0.67535069 0.91700779 1.44206216
|
||
2.43233679
|
||
|
||
2 B1 0.04620405 0.18439482 0.37112793 1.79491265
|
||
|
||
3 B2 0.04620405 0.18439482 0.37112793 1.79491265
|
||
|
||
4 A2 0.37678342
|
||
|
||
E(LUMO) : 0.00792878 au (symmetry 1)
|
||
- E(HOMO) : -0.32189947 au (symmetry 1)
|
||
------------------------------------------
|
||
gap : 0.32982825 au
|
||
|
||
--- Writing SIRIFC interface file
|
||
|
||
CPU and wall time for SCF : 0.020 0.005
|
||
|
||
|
||
.-----------------------------------.
|
||
| --- Final results from SIRIUS --- |
|
||
`-----------------------------------'
|
||
|
||
|
||
@ Spin multiplicity: 1
|
||
@ Spatial symmetry: 1 ( irrep A1 in C2v )
|
||
@ Total charge of molecule: 0
|
||
|
||
@ Final HF energy: -7.884045414131
|
||
@ Nuclear repulsion: 1.578947368421
|
||
@ Electronic energy: -9.462992782552
|
||
|
||
@ Final gradient norm: 0.000000530480
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:23 2019
|
||
Host name : nazare079.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 0.9869 -0.0291 -0.0453 0.0436 -0.0991 0.0595 0.0000
|
||
2 Li :s -0.0201 0.5412 0.0548 0.1255 -0.6126 0.1488 0.0000
|
||
3 Li :s -0.0002 0.0180 0.8876 -0.7725 1.4451 -0.3211 -0.0000
|
||
4 Li :pz -0.0157 0.4576 -0.1142 0.4542 1.0070 0.2571 0.0000
|
||
5 Li :pz 0.0043 -0.0571 -0.5147 -1.0600 -0.4167 -0.1827 -0.0000
|
||
6 Li :dxx 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 -0.5000
|
||
7 Li :dyy 0.0023 -0.0274 -0.0406 0.0062 -0.1638 0.3423 0.5000
|
||
8 Li :dzz -0.0011 0.0368 0.0138 0.0383 -0.1377 -0.4704 0.0000
|
||
9 H :s 0.0340 0.8163 -0.1490 0.1692 -0.0663 -0.1853 -0.0000
|
||
10 H :s -0.0014 -0.4526 -0.1294 0.1556 -0.5158 0.1905 -0.0000
|
||
11 H :pz -0.0023 -0.0305 0.0163 -0.0130 0.0549 0.0188 -0.0000
|
||
|
||
Orbital 8 9 10 11
|
||
1 Li :s 0.3952 0.2908 -2.7511 4.3272
|
||
2 Li :s 2.3123 1.6034 -7.0169 9.8816
|
||
3 Li :s 0.5740 0.1174 0.8291 -0.9428
|
||
4 Li :pz -0.6009 0.0435 -3.1947 3.9874
|
||
5 Li :pz 0.2330 -0.2941 0.4142 -0.5367
|
||
6 Li :dxx -0.7206 -0.6718 0.9743 -1.3731
|
||
7 Li :dyy -0.7206 -0.6718 0.9743 -1.3731
|
||
8 Li :dzz -1.0190 -0.5534 -0.1636 -0.3102
|
||
9 H :s 0.9416 -2.3174 0.6452 -0.2674
|
||
10 H :s -0.4533 2.8898 4.7900 -6.6923
|
||
11 H :pz 0.0116 0.1705 0.6438 0.9921
|
||
|
||
Molecular orbitals for symmetry species 2 (B1 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :px 0.0521 -1.2752 0.1303 -0.3924
|
||
2 Li :px 0.9643 0.8477 -0.0368 0.1603
|
||
3 Li :dxz -0.0519 0.0946 1.0007 -0.3428
|
||
4 H :px 0.0129 -0.0022 -0.0199 1.1085
|
||
|
||
Molecular orbitals for symmetry species 3 (B2 )
|
||
------------------------------------------------
|
||
|
||
Orbital 1 2 3 4
|
||
1 Li :py 0.0521 -1.2752 0.1303 -0.3924
|
||
2 Li :py 0.9643 0.8477 -0.0368 0.1603
|
||
3 Li :dyz -0.0519 0.0946 1.0007 -0.3428
|
||
4 H :py 0.0129 -0.0022 -0.0199 1.1085
|
||
|
||
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 17:21:23 2019
|
||
Host name : nazare079.cluster
|
||
|
||
NOTE: 1 informational messages have been issued.
|
||
Check output, result, and error files for "INFO".
|
||
|
||
|
||
.---------------------------------------.
|
||
| End of Wave Function Section (SIRIUS) |
|
||
`---------------------------------------'
|
||
|
||
|
||
|
||
.------------------------------------------.
|
||
| Starting in Coupled Cluster Section (CC) |
|
||
`------------------------------------------'
|
||
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* START OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
I am freezing!
|
||
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -2.4401
|
||
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 : -7.9086029012466206
|
||
Iter. 1: Coupled cluster CC2 energy : -7.9086020886859956
|
||
Iter. 2: Coupled cluster CC2 energy : -7.9086593125986315
|
||
Iter. 3: Coupled cluster CC2 energy : -7.9086660562350470
|
||
Iter. 4: Coupled cluster CC2 energy : -7.9086647860582655
|
||
Iter. 5: Coupled cluster CC2 energy : -7.9086649705874414
|
||
Iter. 6: Coupled cluster CC2 energy : -7.9086649876453858
|
||
Iter. 7: Coupled cluster CC2 energy : -7.9086649895417063
|
||
|
||
CC2 energy converged to within 0.10D-07 is -7.908664989542
|
||
Final 2-norm of the CC vector function: 1.06460930D-06
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8840454141
|
||
|
||
Total MP2 energy: -7.9086029012
|
||
|
||
Total CC2 energy: -7.9086649895
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1491726151 4.0591933438
|
||
2 0.2555837188 6.9547867689
|
||
3 0.2859901839 7.7821887746
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.759492374414678
|
||
@@ 1 2 -7.653081270785013
|
||
@@ 1 3 -7.622674805632422
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.0592 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.6584 %
|
||
|
||
Double Excitation Contribution : 3.3416 %
|
||
|
||
||T1||/||T2|| : 5.3783
|
||
|
||
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 | | 0.917576 |
|
||
| 1 1 | 3 1 | 3 | | -0.315034 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.078204 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.105993 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.076801 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.052545 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.053037 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9849
|
||
|
||
Printed all single excitations greater than 0.196630
|
||
|
||
Printed all double excitations greater than 0.036560
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.9548 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.9994 %
|
||
|
||
Double Excitation Contribution : 3.0006 %
|
||
|
||
||T1||/||T2|| : 5.6857
|
||
|
||
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 | | 0.966244 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.050414 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.115462 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.054241 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.063648 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.054928 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9795
|
||
|
||
Printed all single excitations greater than 0.196977
|
||
|
||
Printed all double excitations greater than 0.034644
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7822 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.2081 %
|
||
|
||
Double Excitation Contribution : 3.7919 %
|
||
|
||
||T1||/||T2|| : 5.0370
|
||
|
||
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 | | 0.329637 |
|
||
| 1 1 | 3 1 | 3 | | 0.911965 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.040337 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.045619 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.085624 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.100847 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.077868 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.052836 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.059990 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
Printed all single excitations greater than 0.196171
|
||
|
||
Printed all double excitations greater than 0.038946
|
||
|
||
--------------------------
|
||
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 0.1296073620 3.5267957236
|
||
2 0.2255373391 6.1371831878
|
||
3 0.2856333977 7.7724801282
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.779057627549951
|
||
@@ 1 2 -7.683127650447812
|
||
@@ 1 3 -7.623031591835485
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.5268 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5220 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4780 %
|
||
|
||
||T1||/||T2|| : 14.4289
|
||
|
||
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 | | 0.875038 |
|
||
| 1 1 | 2 1 | 2 | | -0.350725 |
|
||
| 1 1 | 3 1 | 3 | | -0.276927 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.034860 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.034824 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.025778 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.027771 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199521
|
||
|
||
|
||
Printed all double excitations greater than 0.013828
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.1372 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.3531 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.6469 %
|
||
|
||
||T1||/||T2|| : 12.3929
|
||
|
||
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 | | 0.304454 |
|
||
| 1 1 | 2 1 | 2 | | 0.901458 |
|
||
| 1 1 | 3 1 | 3 | | -0.240991 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.052587 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.016756 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.026386 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.033796 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.030099 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9845
|
||
|
||
|
||
Printed all single excitations greater than 0.199352
|
||
|
||
|
||
Printed all double excitations greater than 0.016086
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7725 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1005 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8995 %
|
||
|
||
||T1||/||T2|| : 10.4962
|
||
|
||
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 | | 0.347937 |
|
||
| 1 1 | 3 1 | 3 | | 0.919162 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.037288 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.033765 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.048254 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.038311 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.028813 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.028258 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9869
|
||
|
||
|
||
Printed all single excitations greater than 0.199098
|
||
|
||
|
||
Printed all double excitations greater than 0.018969
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1897356869 5.1629706750
|
||
2 0.2937209746 7.9925542902
|
||
3 0.4613471970 12.5538958310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.718929302625716
|
||
@@ 2 2 -7.614944014947705
|
||
@@ 2 3 -7.447317792569796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7952 %
|
||
|
||
Double Excitation Contribution : 4.2048 %
|
||
|
||
||T1||/||T2|| : 4.7731
|
||
|
||
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 | | 0.893935 |
|
||
| 2 1 | 2 1 | 2 | | -0.396279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087330 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111744 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081476 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.062827 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.058936 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.045185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.195750
|
||
|
||
Printed all double excitations greater than 0.041011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3750 %
|
||
|
||
Double Excitation Contribution : 3.6250 %
|
||
|
||
||T1||/||T2|| : 5.1562
|
||
|
||
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 | | 0.394098 |
|
||
| 2 1 | 2 1 | 2 | | 0.898843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041677 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070842 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070029 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080243 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.083933 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.043478 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.060168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
Printed all double excitations greater than 0.038079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0546 %
|
||
|
||
Double Excitation Contribution : 2.9454 %
|
||
|
||
||T1||/||T2|| : 5.7403
|
||
|
||
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 | | 0.984231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.035561 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035943 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052718 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084673 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.066190 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.070612 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.067332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
Printed all single excitations greater than 0.197033
|
||
|
||
Printed all double excitations greater than 0.034324
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 2
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1646348314 4.4799416515
|
||
2 0.2772639961 7.5447371244
|
||
3 0.4175852819 11.3630735459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.744030158144624
|
||
@@ 2 2 -7.631400993480108
|
||
@@ 2 3 -7.491079707651449
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4996 %
|
||
|
||
||T1||/||T2|| : 14.1119
|
||
|
||
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 | | 0.806925 |
|
||
| 2 1 | 2 1 | 2 | | -0.553030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025148 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038719 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026696 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025270 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.024597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199500
|
||
|
||
|
||
Printed all double excitations greater than 0.014137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8357 %
|
||
|
||
||T1||/||T2|| : 10.8934
|
||
|
||
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 | | 0.573867 |
|
||
| 2 1 | 2 1 | 2 | | 0.795210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028978 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042044 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027263 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025440 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022115 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026847 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037393 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025027 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.021323 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.020866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199163
|
||
|
||
|
||
Printed all double excitations greater than 0.018283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5687 %
|
||
|
||
||T1||/||T2|| : 13.2232
|
||
|
||
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 | | 0.244244 |
|
||
| 2 1 | 3 1 | 3 | | 0.963798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018279 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.017425 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031510 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037658 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030421 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.021801 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199431
|
||
|
||
|
||
Printed all double excitations greater than 0.015082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 1
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1897356869 5.1629706750
|
||
2 0.2937209746 7.9925542902
|
||
3 0.4613471970 12.5538958310
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.718929302625716
|
||
@@ 3 2 -7.614944014947706
|
||
@@ 3 3 -7.447317792569796
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 5.1630 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.7952 %
|
||
|
||
Double Excitation Contribution : 4.2048 %
|
||
|
||
||T1||/||T2|| : 4.7731
|
||
|
||
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 | | 0.893935 |
|
||
| 3 1 | 2 1 | 2 | | -0.396279 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.087330 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.111744 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.081476 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.062827 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.058936 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.045185 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.195750
|
||
|
||
Printed all double excitations greater than 0.041011
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.9926 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 96.3750 %
|
||
|
||
Double Excitation Contribution : 3.6250 %
|
||
|
||
||T1||/||T2|| : 5.1562
|
||
|
||
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 | | 0.394098 |
|
||
| 3 1 | 2 1 | 2 | | 0.898843 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.041677 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.070842 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.070029 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.080243 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.083933 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.043478 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.060168 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9969
|
||
|
||
Printed all single excitations greater than 0.196342
|
||
|
||
Printed all double excitations greater than 0.038079
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.5539 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.0546 %
|
||
|
||
Double Excitation Contribution : 2.9454 %
|
||
|
||
||T1||/||T2|| : 5.7403
|
||
|
||
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 | | 0.984231 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | 0.035561 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.035943 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.052718 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.084673 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.066190 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.070612 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.067332 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9976
|
||
|
||
Printed all single excitations greater than 0.197033
|
||
|
||
Printed all double excitations greater than 0.034324
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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. 3
|
||
|
||
|
||
SYMMETRY CLASS NR. 3
|
||
MULTIPLICITY 3
|
||
|
||
|
||
CC2 right excitation energies:
|
||
====================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1646348314 4.4799416515
|
||
2 0.2772639961 7.5447371244
|
||
3 0.4175852819 11.3630735459
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.744030158144625
|
||
@@ 3 2 -7.631400993480109
|
||
@@ 3 3 -7.491079707651450
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.4799 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.5004 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.4996 %
|
||
|
||
||T1||/||T2|| : 14.1119
|
||
|
||
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 | | 0.806925 |
|
||
| 3 1 | 2 1 | 2 | | -0.553030 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.025148 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.038719 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.026696 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025270 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.024597 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9803
|
||
|
||
|
||
Printed all single excitations greater than 0.199500
|
||
|
||
|
||
Printed all double excitations greater than 0.014137
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5447 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.1643 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.8357 %
|
||
|
||
||T1||/||T2|| : 10.8934
|
||
|
||
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 | | 0.573867 |
|
||
| 3 1 | 2 1 | 2 | | 0.795210 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.028978 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.042044 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.027263 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.025440 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.022115 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.026847 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.037393 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.025027 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.021323 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.020866 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9848
|
||
|
||
|
||
Printed all single excitations greater than 0.199163
|
||
|
||
|
||
Printed all double excitations greater than 0.018283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.3631 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4313 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5687 %
|
||
|
||
||T1||/||T2|| : 13.2232
|
||
|
||
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 | | 0.244244 |
|
||
| 3 1 | 3 1 | 3 | | 0.963798 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.018279 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.017425 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.031510 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.037658 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.030421 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.021801 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.024062 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9968
|
||
|
||
|
||
Printed all single excitations greater than 0.199431
|
||
|
||
|
||
Printed all double excitations greater than 0.015082
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4459551959 12.1350581749
|
||
2 0.7367747934 20.0486619804
|
||
3 0.8743978019 23.7935745403
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.462709793685999
|
||
@@ 4 2 -7.171890196105570
|
||
@@ 4 3 -7.034267187624078
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.1351 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 95.6414 %
|
||
|
||
Double Excitation Contribution : 4.3586 %
|
||
|
||
||T1||/||T2|| : 4.6844
|
||
|
||
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 | | 0.977964 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.045311 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.043826 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.043826 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.058155 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.077823 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.093719 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.092826 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.058346 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.060547 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9981
|
||
|
||
Printed all single excitations greater than 0.977964
|
||
|
||
Printed all double excitations greater than 0.041754
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0487 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.1779 %
|
||
|
||
Double Excitation Contribution : 99.8221 %
|
||
|
||
||T1||/||T2|| : 0.0422
|
||
|
||
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 | | 0.042176 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | 0.998977 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
Printed all single excitations greater than 0.042176
|
||
|
||
Printed all double excitations greater than 0.199822
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 23.7936 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 | -0.707102 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.707112 |
|
||
+=============================================================================+
|
||
|
||
|
||
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 0.4429641281 12.0536670798
|
||
2 0.7362070261 20.0332122464
|
||
3 0.8743996404 23.7936245674
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.465700861483301
|
||
@@ 4 2 -7.172457963398815
|
||
@@ 4 3 -7.034265349162744
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.0537 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 99.4348 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 0.5652 %
|
||
|
||
||T1||/||T2|| : 13.2640
|
||
|
||
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 | | 0.997170 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.030196 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.041917 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.034302 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.026494 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.029628 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9999
|
||
|
||
|
||
Printed all single excitations greater than 0.199434
|
||
|
||
|
||
Printed all double excitations greater than 0.015036
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 20.0332 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 : 23.7936 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.0017 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.9983 %
|
||
|
||
||T1||/||T2|| : 0.0042
|
||
|
||
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 | | -0.004164 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.999991 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 1.0000
|
||
|
||
|
||
Printed all single excitations greater than 0.000833
|
||
|
||
|
||
Printed all double excitations greater than 0.199998
|
||
|
||
|
||
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 : -7.9086649895417063
|
||
Iter. 1: Coupled cluster CCSD energy : -7.9151877058377398
|
||
Iter. 2: Coupled cluster CCSD energy : -7.9180330941617507
|
||
Iter. 3: Coupled cluster CCSD energy : -7.9181373270733628
|
||
Iter. 4: Coupled cluster CCSD energy : -7.9181859602973921
|
||
Iter. 5: Coupled cluster CCSD energy : -7.9181835149589430
|
||
Iter. 6: Coupled cluster CCSD energy : -7.9181833566205100
|
||
Iter. 7: Coupled cluster CCSD energy : -7.9181854475989137
|
||
Iter. 8: Coupled cluster CCSD energy : -7.9181858249417214
|
||
Iter. 9: Coupled cluster CCSD energy : -7.9181857190866092
|
||
Iter. 10: Coupled cluster CCSD energy : -7.9181856574930016
|
||
Iter. 11: Coupled cluster CCSD energy : -7.9181856546742511
|
||
|
||
CCSD energy converged to within 0.10D-07 is -7.918185654674
|
||
Final 2-norm of the CC vector function: 2.68583728D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8840454141
|
||
|
||
Total RSTAR energy: -7.9086649895
|
||
|
||
Total CCSD energy: -7.9181856547
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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 0.1403669033 3.8195777349
|
||
2 0.2456324381 6.6839986488
|
||
3 0.2795493988 7.6069260972
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.777818751416130
|
||
@@ 1 2 -7.672553216529086
|
||
@@ 1 3 -7.638636255843765
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5759 %
|
||
|
||
Double Excitation Contribution : 8.4241 %
|
||
|
||
||T1||/||T2|| : 3.2971
|
||
|
||
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 | | 0.890429 |
|
||
| 1 1 | 3 1 | 3 | | -0.308445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.191391
|
||
|
||
Printed all double excitations greater than 0.058049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4192 %
|
||
|
||
Double Excitation Contribution : 7.5808 %
|
||
|
||
||T1||/||T2|| : 3.4916
|
||
|
||
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 | | 0.936978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.192270
|
||
|
||
Printed all double excitations greater than 0.055066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0285 %
|
||
|
||
Double Excitation Contribution : 7.9715 %
|
||
|
||
||T1||/||T2|| : 3.3977
|
||
|
||
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 | | 0.331477 |
|
||
| 1 1 | 3 1 | 3 | | 0.885348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100527 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.146200 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.116416 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.092640 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.191863
|
||
|
||
Printed all double excitations greater than 0.056468
|
||
|
||
--------------------------
|
||
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 0.1274061109 3.4668966354
|
||
2 0.2214716317 6.0265496629
|
||
3 0.2787951339 7.5864015040
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.790779543735553
|
||
@@ 1 2 -7.696714022932693
|
||
@@ 1 3 -7.639390520789942
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
|
||
|
||
||T1||/||T2|| : 9.0364
|
||
|
||
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 | | 0.883125 |
|
||
| 1 1 | 2 1 | 2 | | -0.319272 |
|
||
| 1 1 | 3 1 | 3 | | -0.284795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5950 %
|
||
|
||
||T1||/||T2|| : 7.8547
|
||
|
||
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 | | 0.252362 |
|
||
| 1 1 | 2 1 | 2 | | 0.914708 |
|
||
| 1 1 | 3 1 | 3 | | -0.235653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1354 %
|
||
|
||
||T1||/||T2|| : 6.7698
|
||
|
||
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 | | 0.349184 |
|
||
| 1 1 | 3 1 | 3 | | 0.910394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041615 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055005 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072922 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057797 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.048565 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.055468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
|
||
Printed all double excitations greater than 0.029226
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1804773880 4.9110395474
|
||
2 0.2860299195 7.7832700337
|
||
3 0.4507286160 12.2649495446
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.737708266625751
|
||
@@ 2 2 -7.632155735223361
|
||
@@ 2 3 -7.467457038666724
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 2 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6351 %
|
||
|
||
Double Excitation Contribution : 8.3649 %
|
||
|
||
||T1||/||T2|| : 3.3098
|
||
|
||
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 | | 0.402222 |
|
||
| 2 1 | 2 1 | 2 | | 0.868336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.191452
|
||
|
||
Printed all double excitations greater than 0.057844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5103 %
|
||
|
||
Double Excitation Contribution : 8.4897 %
|
||
|
||
||T1||/||T2|| : 3.2831
|
||
|
||
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 | | 0.954746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191322
|
||
|
||
Printed all double excitations greater than 0.058274
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1603475931 4.3632799631
|
||
2 0.2714778194 7.3872872492
|
||
3 0.4111883313 11.1890036666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.757838061568319
|
||
@@ 2 2 -7.646707835236422
|
||
@@ 2 3 -7.506997323340660
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 2 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
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 | | 0.551467 |
|
||
| 2 1 | 2 1 | 2 | | 0.805459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.219524 |
|
||
| 2 1 | 3 1 | 3 | | 0.963555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1804773880 4.9110395474
|
||
2 0.2860299195 7.7832700337
|
||
3 0.4507286160 12.2649495446
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.737708266625750
|
||
@@ 3 2 -7.632155735223363
|
||
@@ 3 3 -7.467457038666725
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 3 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6351 %
|
||
|
||
Double Excitation Contribution : 8.3649 %
|
||
|
||
||T1||/||T2|| : 3.3098
|
||
|
||
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 | | 0.402222 |
|
||
| 3 1 | 2 1 | 2 | | 0.868336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.191452
|
||
|
||
Printed all double excitations greater than 0.057844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5103 %
|
||
|
||
Double Excitation Contribution : 8.4897 %
|
||
|
||
||T1||/||T2|| : 3.2831
|
||
|
||
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 | | 0.954746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191322
|
||
|
||
Printed all double excitations greater than 0.058274
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.1603475931 4.3632799631
|
||
2 0.2714778194 7.3872872492
|
||
3 0.4111883313 11.1890036666
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.757838061568319
|
||
@@ 3 2 -7.646707835236422
|
||
@@ 3 3 -7.506997323340659
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 3 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
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 | | 0.551467 |
|
||
| 3 1 | 2 1 | 2 | | 0.805459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.219524 |
|
||
| 3 1 | 3 1 | 3 | | 0.963555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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 0.4325860449 11.7712650708
|
||
2 0.6014114376 16.3652376957
|
||
3 0.7071106709 19.2414601457
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.485599609805874
|
||
@@ 4 2 -7.316774217116195
|
||
@@ 4 3 -7.211074983743183
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7381 %
|
||
|
||
Double Excitation Contribution : 11.2619 %
|
||
|
||
||T1||/||T2|| : 2.8070
|
||
|
||
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 | | 0.942009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.942009
|
||
|
||
Printed all double excitations greater than 0.067117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6938 %
|
||
|
||
Double Excitation Contribution : 98.3062 %
|
||
|
||
||T1||/||T2|| : 0.1313
|
||
|
||
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 | | -0.130144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.130144
|
||
|
||
Printed all double excitations greater than 0.198299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2415 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 | -0.643580 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.277857 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.643580 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.277856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
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 0.4340397636 11.8108227692
|
||
2 0.5810830722 15.8120747369
|
||
3 0.7120792965 19.3766633240
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.484145891092336
|
||
@@ 4 2 -7.337102582424796
|
||
@@ 4 3 -7.206106358213440
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
|
||
|
||
||T1||/||T2|| : 7.0002
|
||
|
||
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 | | 0.989950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989950
|
||
|
||
|
||
Printed all double excitations greater than 0.028283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8121 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 | 0.448892 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
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 : 19.3767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.7626 %
|
||
|
||
||T1||/||T2|| : 0.0488
|
||
|
||
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 | | -0.048725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.641857 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274506 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.641860 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.274509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009745
|
||
|
||
|
||
Printed all double excitations greater than 0.199762
|
||
|
||
|
||
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 : -7.9181856546742511
|
||
Iter. 1: Coupled cluster CC3 energy : -7.9181856584314154
|
||
|
||
CC3 energy converged to within 0.10D-07 is -7.918185658431
|
||
Final 2-norm of the CC vector function: 1.16711390D-07
|
||
|
||
|
||
|
||
|
||
|
||
+-------------------------------------------------------+
|
||
! Final results from the Coupled Cluster energy program !
|
||
+-------------------------------------------------------+
|
||
|
||
|
||
|
||
Total SCF energy: -7.8840454141
|
||
|
||
Total RSTAR energy: -7.9181856547
|
||
|
||
Total CC3 energy: -7.9181856584
|
||
|
||
|
||
|
||
|
||
+--------------------------------------------+
|
||
! 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= 0.279549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1403669061 3.8195778130
|
||
2 0.2456324349 6.6839985608
|
||
3 0.2795494012 7.6069261616
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.777818752305273
|
||
@@ 1 2 -7.672553223518886
|
||
@@ 1 3 -7.638636257237269
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5759 %
|
||
|
||
Double Excitation Contribution : 8.4241 %
|
||
|
||
||T1||/||T2|| : 3.2971
|
||
|
||
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 | | 0.890429 |
|
||
| 1 1 | 3 1 | 3 | | -0.308445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.191391
|
||
|
||
Printed all double excitations greater than 0.058049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4192 %
|
||
|
||
Double Excitation Contribution : 7.5808 %
|
||
|
||
||T1||/||T2|| : 3.4916
|
||
|
||
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 | | 0.936978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.192270
|
||
|
||
Printed all double excitations greater than 0.055066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0285 %
|
||
|
||
Double Excitation Contribution : 7.9715 %
|
||
|
||
||T1||/||T2|| : 3.3977
|
||
|
||
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 | | 0.331477 |
|
||
| 1 1 | 3 1 | 3 | | 0.885348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100527 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.146200 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.116416 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.092640 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.191863
|
||
|
||
Printed all double excitations greater than 0.056468
|
||
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= 0.279549
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140367 3.819578
|
||
2 0.245632 6.683999
|
||
3 0.279549 7.606926
|
||
|
||
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 -7.638636257237268
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5759 %
|
||
|
||
Double Excitation Contribution : 8.4241 %
|
||
|
||
||T1||/||T2|| : 3.2971
|
||
|
||
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 | | 0.890429 |
|
||
| 1 1 | 3 1 | 3 | | -0.308445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.191391
|
||
|
||
Printed all double excitations greater than 0.058049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4192 %
|
||
|
||
Double Excitation Contribution : 7.5808 %
|
||
|
||
||T1||/||T2|| : 3.4916
|
||
|
||
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 | | 0.936978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.192270
|
||
|
||
Printed all double excitations greater than 0.055066
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.6069 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.0285 %
|
||
|
||
Double Excitation Contribution : 7.9715 %
|
||
|
||
||T1||/||T2|| : 3.3977
|
||
|
||
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 | | 0.331477 |
|
||
| 1 1 | 3 1 | 3 | | 0.885348 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | 4 | -0.100527 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | 5 | 0.146200 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | 9 | -0.116416 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | 18 | 0.092640 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | 24 | -0.110703 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9796
|
||
|
||
Printed all single excitations greater than 0.191863
|
||
|
||
Printed all double excitations greater than 0.056468
|
||
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= 0.245632
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140367 3.819578
|
||
2 0.245632 6.683999
|
||
|
||
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 -7.672553223518886
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5759 %
|
||
|
||
Double Excitation Contribution : 8.4241 %
|
||
|
||
||T1||/||T2|| : 3.2971
|
||
|
||
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 | | 0.890429 |
|
||
| 1 1 | 3 1 | 3 | | -0.308445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.191391
|
||
|
||
Printed all double excitations greater than 0.058049
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.6840 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 92.4192 %
|
||
|
||
Double Excitation Contribution : 7.5808 %
|
||
|
||
||T1||/||T2|| : 3.4916
|
||
|
||
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 | | 0.936978 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | -0.087723 |
|
||
| 1 1 1 1 | 2 2 1 1 | 2 2 | 3 | 0.162344 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | 8 | -0.096486 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | 17 | 0.114226 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | 23 | -0.115100 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9734
|
||
|
||
Printed all single excitations greater than 0.192270
|
||
|
||
Printed all double excitations greater than 0.055066
|
||
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.140367
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.140367 3.819578
|
||
|
||
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 -7.777818752305273
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.8196 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5759 %
|
||
|
||
Double Excitation Contribution : 8.4241 %
|
||
|
||
||T1||/||T2|| : 3.2971
|
||
|
||
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 | | 0.890429 |
|
||
| 1 1 | 3 1 | 3 | | -0.308445 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.103973 |
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.163097 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | 7 | -0.120531 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | 16 | 0.089078 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | 22 | -0.109048 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9797
|
||
|
||
Printed all single excitations greater than 0.191391
|
||
|
||
Printed all double excitations greater than 0.058049
|
||
|
||
--------------------------
|
||
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= 0.278795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1274061118 3.4668966602
|
||
2 0.2214716362 6.0265497856
|
||
3 0.2787951347 7.5864015259
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 1 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 1 1 -7.790779546583651
|
||
@@ 1 2 -7.696714022182362
|
||
@@ 1 3 -7.639390523742676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
|
||
|
||
||T1||/||T2|| : 9.0364
|
||
|
||
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 | | 0.883125 |
|
||
| 1 1 | 2 1 | 2 | | -0.319272 |
|
||
| 1 1 | 3 1 | 3 | | -0.284795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5950 %
|
||
|
||
||T1||/||T2|| : 7.8547
|
||
|
||
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 | | 0.252362 |
|
||
| 1 1 | 2 1 | 2 | | 0.914708 |
|
||
| 1 1 | 3 1 | 3 | | -0.235653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1354 %
|
||
|
||
||T1||/||T2|| : 6.7698
|
||
|
||
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 | | 0.349184 |
|
||
| 1 1 | 3 1 | 3 | | 0.910394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041615 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055005 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072922 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057797 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.048565 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.055468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
|
||
Printed all double excitations greater than 0.029226
|
||
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= 0.278795
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127406 3.466897
|
||
2 0.221472 6.026550
|
||
3 0.278795 7.586402
|
||
|
||
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 -7.639390523742676
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
|
||
|
||
||T1||/||T2|| : 9.0364
|
||
|
||
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 | | 0.883125 |
|
||
| 1 1 | 2 1 | 2 | | -0.319272 |
|
||
| 1 1 | 3 1 | 3 | | -0.284795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5950 %
|
||
|
||
||T1||/||T2|| : 7.8547
|
||
|
||
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 | | 0.252362 |
|
||
| 1 1 | 2 1 | 2 | | 0.914708 |
|
||
| 1 1 | 3 1 | 3 | | -0.235653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025259
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.5864 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 97.8646 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 2.1354 %
|
||
|
||
||T1||/||T2|| : 6.7698
|
||
|
||
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 | | 0.349184 |
|
||
| 1 1 | 3 1 | 3 | | 0.910394 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.041615 |
|
||
| 1 1 1 1 | 3 1 1 1 | 3 1 | (-) 4 | 0.055005 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | -0.072922 |
|
||
| 1 1 1 1 | 4 3 1 1 | 4 3 | (-) 9 | -0.057797 |
|
||
| 1 1 1 1 | 6 3 1 1 | 6 3 | (-) 18 | 0.048565 |
|
||
| 1 1 1 1 | 7 3 1 1 | 7 3 | (-) 24 | -0.055468 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9847
|
||
|
||
|
||
Printed all single excitations greater than 0.197853
|
||
|
||
|
||
Printed all double excitations greater than 0.029226
|
||
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= 0.221472
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127406 3.466897
|
||
2 0.221472 6.026550
|
||
|
||
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 -7.696714022182362
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
|
||
|
||
||T1||/||T2|| : 9.0364
|
||
|
||
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 | | 0.883125 |
|
||
| 1 1 | 2 1 | 2 | | -0.319272 |
|
||
| 1 1 | 3 1 | 3 | | -0.284795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021998
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 6.0265 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4050 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5950 %
|
||
|
||
||T1||/||T2|| : 7.8547
|
||
|
||
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 | | 0.252362 |
|
||
| 1 1 | 2 1 | 2 | | 0.914708 |
|
||
| 1 1 | 3 1 | 3 | | -0.235653 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.074785 |
|
||
| 1 1 1 1 | 3 2 1 1 | 3 2 | (-) 5 | 0.025569 |
|
||
| 1 1 1 1 | 4 2 1 1 | 4 2 | (-) 8 | -0.044548 |
|
||
| 1 1 1 1 | 6 2 1 1 | 6 2 | (-) 17 | 0.049407 |
|
||
| 1 1 1 1 | 7 2 1 1 | 7 2 | (-) 23 | -0.053948 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9846
|
||
|
||
|
||
Printed all single excitations greater than 0.198399
|
||
|
||
|
||
Printed all double excitations greater than 0.025259
|
||
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.127406
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.127406 3.466897
|
||
|
||
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 -7.790779546583651
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 3.4669 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.7902 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.2098 %
|
||
|
||
||T1||/||T2|| : 9.0364
|
||
|
||
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 | | 0.883125 |
|
||
| 1 1 | 2 1 | 2 | | -0.319272 |
|
||
| 1 1 | 3 1 | 3 | | -0.284795 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 1 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | 0.053784 |
|
||
| 1 1 1 1 | 4 1 1 1 | 4 1 | (-) 7 | -0.049657 |
|
||
| 1 1 1 1 | 6 1 1 1 | 6 1 | (-) 16 | 0.045183 |
|
||
| 1 1 1 1 | 7 1 1 1 | 7 1 | (-) 22 | -0.050447 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9864
|
||
|
||
|
||
Printed all single excitations greater than 0.198786
|
||
|
||
|
||
Printed all double excitations greater than 0.021998
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.450729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1804773901 4.9110396036
|
||
2 0.2860299217 7.7832700962
|
||
3 0.4507286180 12.2649495988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.737708268316941
|
||
@@ 2 2 -7.632155736683985
|
||
@@ 2 3 -7.467457040430779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 2 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6351 %
|
||
|
||
Double Excitation Contribution : 8.3649 %
|
||
|
||
||T1||/||T2|| : 3.3098
|
||
|
||
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 | | 0.402222 |
|
||
| 2 1 | 2 1 | 2 | | 0.868336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.191452
|
||
|
||
Printed all double excitations greater than 0.057844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5103 %
|
||
|
||
Double Excitation Contribution : 8.4897 %
|
||
|
||
||T1||/||T2|| : 3.2831
|
||
|
||
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 | | 0.954746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191322
|
||
|
||
Printed all double excitations greater than 0.058274
|
||
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= 0.450729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180477 4.911040
|
||
2 0.286030 7.783270
|
||
3 0.450729 12.264950
|
||
|
||
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 -7.467457040430779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 2 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6351 %
|
||
|
||
Double Excitation Contribution : 8.3649 %
|
||
|
||
||T1||/||T2|| : 3.3098
|
||
|
||
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 | | 0.402222 |
|
||
| 2 1 | 2 1 | 2 | | 0.868336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.191452
|
||
|
||
Printed all double excitations greater than 0.057844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5103 %
|
||
|
||
Double Excitation Contribution : 8.4897 %
|
||
|
||
||T1||/||T2|| : 3.2831
|
||
|
||
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 | | 0.954746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191322
|
||
|
||
Printed all double excitations greater than 0.058274
|
||
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= 0.286030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180477 4.911040
|
||
2 0.286030 7.783270
|
||
|
||
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 -7.632155736683985
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 2 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6351 %
|
||
|
||
Double Excitation Contribution : 8.3649 %
|
||
|
||
||T1||/||T2|| : 3.3098
|
||
|
||
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 | | 0.402222 |
|
||
| 2 1 | 2 1 | 2 | | 0.868336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.191452
|
||
|
||
Printed all double excitations greater than 0.057844
|
||
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180477 4.911040
|
||
|
||
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 -7.737708268316941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 2 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.411188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1603475945 4.3632800004
|
||
2 0.2714778200 7.3872872650
|
||
3 0.4111883329 11.1890037083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 2 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 2 1 -7.757838063958214
|
||
@@ 2 2 -7.646707838414295
|
||
@@ 2 3 -7.506997325564312
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 2 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
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 | | 0.551467 |
|
||
| 2 1 | 2 1 | 2 | | 0.805459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.219524 |
|
||
| 2 1 | 3 1 | 3 | | 0.963555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
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= 0.411188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160348 4.363280
|
||
2 0.271478 7.387287
|
||
3 0.411188 11.189004
|
||
|
||
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 -7.506997325564313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 2 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
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 | | 0.551467 |
|
||
| 2 1 | 2 1 | 2 | | 0.805459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.219524 |
|
||
| 2 1 | 3 1 | 3 | | 0.963555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
|
||
| 2 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
|
||
| 2 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
|
||
| 2 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
|
||
| 2 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
|
||
| 2 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
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= 0.271478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160348 4.363280
|
||
2 0.271478 7.387287
|
||
|
||
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 -7.646707838414295
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 2 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
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 | | 0.551467 |
|
||
| 2 1 | 2 1 | 2 | | 0.805459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
|
||
| 2 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
|
||
| 2 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
|
||
| 2 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
|
||
| 2 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160348 4.363280
|
||
|
||
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 -7.757838063958213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 2 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 2 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 2 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 2 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 2 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 2 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 2 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.450729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1804773901 4.9110396036
|
||
2 0.2860299217 7.7832700962
|
||
3 0.4507286180 12.2649495988
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.737708268316941
|
||
@@ 3 2 -7.632155736683987
|
||
@@ 3 3 -7.467457040430779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 3 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6351 %
|
||
|
||
Double Excitation Contribution : 8.3649 %
|
||
|
||
||T1||/||T2|| : 3.3098
|
||
|
||
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 | | 0.402222 |
|
||
| 3 1 | 2 1 | 2 | | 0.868336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.191452
|
||
|
||
Printed all double excitations greater than 0.057844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5103 %
|
||
|
||
Double Excitation Contribution : 8.4897 %
|
||
|
||
||T1||/||T2|| : 3.2831
|
||
|
||
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 | | 0.954746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191322
|
||
|
||
Printed all double excitations greater than 0.058274
|
||
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= 0.450729
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180477 4.911040
|
||
2 0.286030 7.783270
|
||
3 0.450729 12.264950
|
||
|
||
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 -7.467457040430779
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 3 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6351 %
|
||
|
||
Double Excitation Contribution : 8.3649 %
|
||
|
||
||T1||/||T2|| : 3.3098
|
||
|
||
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 | | 0.402222 |
|
||
| 3 1 | 2 1 | 2 | | 0.868336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.191452
|
||
|
||
Printed all double excitations greater than 0.057844
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 12.2649 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.5103 %
|
||
|
||
Double Excitation Contribution : 8.4897 %
|
||
|
||
||T1||/||T2|| : 3.2831
|
||
|
||
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 | | 0.954746 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | 19 | -0.097987 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | 20 | 0.162237 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | 22 | -0.113904 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | 24 | 0.121376 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | 25 | -0.130951 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
Printed all single excitations greater than 0.191322
|
||
|
||
Printed all double excitations greater than 0.058274
|
||
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= 0.286030
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180477 4.911040
|
||
2 0.286030 7.783270
|
||
|
||
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 -7.632155736683987
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 3 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.7833 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 91.6351 %
|
||
|
||
Double Excitation Contribution : 8.3649 %
|
||
|
||
||T1||/||T2|| : 3.3098
|
||
|
||
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 | | 0.402222 |
|
||
| 3 1 | 2 1 | 2 | | 0.868336 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.078299 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.059325 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | -0.109244 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | 0.133204 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | -0.123792 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | 15 | 0.080322 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | 16 | -0.109692 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9944
|
||
|
||
Printed all single excitations greater than 0.191452
|
||
|
||
Printed all double excitations greater than 0.057844
|
||
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.180477
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.180477 4.911040
|
||
|
||
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 -7.737708268316941
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.9110 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 90.7373 %
|
||
|
||
Double Excitation Contribution : 9.2627 %
|
||
|
||
||T1||/||T2|| : 3.1299
|
||
|
||
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 | | 0.864246 |
|
||
| 3 1 | 2 1 | 2 | | -0.397638 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | 1 | -0.110852 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | 2 | 0.153097 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | 4 | -0.113538 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | 6 | 0.101206 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | 7 | -0.113942 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | 10 | 0.061212 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | 11 | -0.069861 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | 13 | 0.065854 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9949
|
||
|
||
Printed all single excitations greater than 0.190512
|
||
|
||
Printed all double excitations greater than 0.060869
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.411188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.1603475945 4.3632800004
|
||
2 0.2714778200 7.3872872650
|
||
3 0.4111883329 11.1890037083
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 3 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 3 1 -7.757838063958213
|
||
@@ 3 2 -7.646707838414297
|
||
@@ 3 3 -7.506997325564313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 3 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
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 | | 0.551467 |
|
||
| 3 1 | 2 1 | 2 | | 0.805459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.219524 |
|
||
| 3 1 | 3 1 | 3 | | 0.963555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
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= 0.411188
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160348 4.363280
|
||
2 0.271478 7.387287
|
||
3 0.411188 11.189004
|
||
|
||
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 -7.506997325564313
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 3 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
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 | | 0.551467 |
|
||
| 3 1 | 2 1 | 2 | | 0.805459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.1890 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.1748 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.8252 %
|
||
|
||
||T1||/||T2|| : 7.3340
|
||
|
||
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 | | 0.219524 |
|
||
| 3 1 | 3 1 | 3 | | 0.963555 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.027936 |
|
||
| 3 1 1 1 | 3 5 1 1 | 3 5 | (-) 19 | 0.058269 |
|
||
| 3 1 1 1 | 4 5 1 1 | 4 5 | (-) 20 | -0.069916 |
|
||
| 3 1 1 1 | 2 6 1 1 | 2 6 | (-) 22 | 0.050972 |
|
||
| 3 1 1 1 | 4 6 1 1 | 4 6 | (-) 24 | -0.040681 |
|
||
| 3 1 1 1 | 1 7 1 1 | 1 7 | (-) 25 | 0.048945 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9962
|
||
|
||
|
||
Printed all single excitations greater than 0.198166
|
||
|
||
|
||
Printed all double excitations greater than 0.027020
|
||
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= 0.271478
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160348 4.363280
|
||
2 0.271478 7.387287
|
||
|
||
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 -7.646707838414297
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 3 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 7.3873 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0152 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9848 %
|
||
|
||
||T1||/||T2|| : 7.0272
|
||
|
||
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 | | 0.551467 |
|
||
| 3 1 | 2 1 | 2 | | 0.805459 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.035312 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.051602 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.037151 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.038766 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.041365 |
|
||
| 3 1 1 1 | 2 3 1 1 | 2 3 | (-) 10 | 0.043627 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | -0.062194 |
|
||
| 3 1 1 1 | 1 4 1 1 | 1 4 | (-) 13 | 0.042814 |
|
||
| 3 1 1 1 | 3 4 1 1 | 3 4 | (-) 15 | -0.037736 |
|
||
| 3 1 1 1 | 4 4 1 1 | 4 4 | (-) 16 | 0.042131 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9860
|
||
|
||
|
||
Printed all single excitations greater than 0.198005
|
||
|
||
|
||
Printed all double excitations greater than 0.028177
|
||
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.160348
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.160348 4.363280
|
||
|
||
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 -7.757838063958213
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 4.3633 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.4192 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.5808 %
|
||
|
||
||T1||/||T2|| : 7.8904
|
||
|
||
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 | | 0.812748 |
|
||
| 3 1 | 2 1 | 2 | | -0.538778 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 1 1 1 | 1 1 1 1 | 1 1 | (-) 1 | 0.042996 |
|
||
| 3 1 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.063204 |
|
||
| 3 1 1 1 | 4 1 1 1 | 4 1 | (-) 4 | 0.044956 |
|
||
| 3 1 1 1 | 2 2 1 1 | 2 2 | (-) 6 | -0.043667 |
|
||
| 3 1 1 1 | 3 2 1 1 | 3 2 | (-) 7 | 0.048427 |
|
||
| 3 1 1 1 | 3 3 1 1 | 3 3 | (-) 11 | 0.032440 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9818
|
||
|
||
|
||
Printed all single excitations greater than 0.198413
|
||
|
||
|
||
Printed all double excitations greater than 0.025146
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.707111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4325860471 11.7712651322
|
||
2 0.6014114412 16.3652377943
|
||
3 0.7071106747 19.2414602479
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 1
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.485599611305140
|
||
@@ 4 2 -7.316774217249742
|
||
@@ 4 3 -7.211074983743188
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7381 %
|
||
|
||
Double Excitation Contribution : 11.2619 %
|
||
|
||
||T1||/||T2|| : 2.8070
|
||
|
||
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 | | 0.942009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.942009
|
||
|
||
Printed all double excitations greater than 0.067117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6938 %
|
||
|
||
Double Excitation Contribution : 98.3062 %
|
||
|
||
||T1||/||T2|| : 0.1313
|
||
|
||
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 | | -0.130144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.130144
|
||
|
||
Printed all double excitations greater than 0.198299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2415 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 | -0.643580 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.277857 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.643580 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.277856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
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= 0.707111
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432586 11.771265
|
||
2 0.601411 16.365238
|
||
3 0.707111 19.241460
|
||
|
||
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 -7.211074983743189
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7381 %
|
||
|
||
Double Excitation Contribution : 11.2619 %
|
||
|
||
||T1||/||T2|| : 2.8070
|
||
|
||
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 | | 0.942009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.942009
|
||
|
||
Printed all double excitations greater than 0.067117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6938 %
|
||
|
||
Double Excitation Contribution : 98.3062 %
|
||
|
||
||T1||/||T2|| : 0.1313
|
||
|
||
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 | | -0.130144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.130144
|
||
|
||
Printed all double excitations greater than 0.198299
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 3
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 19.2415 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 | -0.643580 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | 0.277857 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.643580 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.277856 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9914
|
||
|
||
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= 0.601411
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432586 11.771265
|
||
2 0.601411 16.365238
|
||
|
||
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 -7.316774217249742
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7381 %
|
||
|
||
Double Excitation Contribution : 11.2619 %
|
||
|
||
||T1||/||T2|| : 2.8070
|
||
|
||
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 | | 0.942009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.942009
|
||
|
||
Printed all double excitations greater than 0.067117
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 16.3652 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 1.6938 %
|
||
|
||
Double Excitation Contribution : 98.3062 %
|
||
|
||
||T1||/||T2|| : 0.1313
|
||
|
||
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 | | -0.130144 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 1 1 1 1 | 1 1 | 1 | -0.464563 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.461477 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | 3 | -0.213368 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.461477 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.354967 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | 9 | -0.213368 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9358
|
||
|
||
Printed all single excitations greater than 0.130144
|
||
|
||
Printed all double excitations greater than 0.198299
|
||
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
|
||
Start vector is a CC3 RE vector
|
||
|
||
|
||
CC3 excitation energies with Omega= 0.432586
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.432586 11.771265
|
||
|
||
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 -7.485599611305140
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.7713 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 88.7381 %
|
||
|
||
Double Excitation Contribution : 11.2619 %
|
||
|
||
||T1||/||T2|| : 2.8070
|
||
|
||
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 | | 0.942009 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | 2 | 0.076394 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | 5 | 0.076394 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | 6 | -0.101257 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | 7 | 0.069010 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | 10 | 0.069010 |
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | 17 | -0.106006 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | 18 | 0.148750 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | 20 | -0.115716 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | 22 | 0.096892 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | 23 | -0.112923 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9938
|
||
|
||
Printed all single excitations greater than 0.942009
|
||
|
||
Printed all double excitations greater than 0.067117
|
||
|
||
|
||
*******************************************************************************
|
||
|
||
--------------------------
|
||
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= 0.712079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
1 0.4340397648 11.8108228029
|
||
2 0.5810830760 15.8120748391
|
||
3 0.7120793002 19.3766634267
|
||
|
||
|
||
Total excited state energies for states of symmetry/spin 4 3
|
||
Excitation no. Energy (Hartree)
|
||
-------------------------------------
|
||
@@ 4 1 -7.484145893613187
|
||
@@ 4 2 -7.337102582424799
|
||
@@ 4 3 -7.206106358194001
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
|
||
|
||
||T1||/||T2|| : 7.0002
|
||
|
||
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 | | 0.989950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989950
|
||
|
||
|
||
Printed all double excitations greater than 0.028283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8121 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 | 0.448892 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
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 : 19.3767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.7626 %
|
||
|
||
||T1||/||T2|| : 0.0488
|
||
|
||
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 | | -0.048725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.641857 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274506 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.641860 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.274509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009745
|
||
|
||
|
||
Printed all double excitations greater than 0.199762
|
||
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= 0.712079
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434040 11.810823
|
||
2 0.581083 15.812075
|
||
3 0.712079 19.376663
|
||
|
||
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 -7.206106358194002
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
|
||
|
||
||T1||/||T2|| : 7.0002
|
||
|
||
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 | | 0.989950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989950
|
||
|
||
|
||
Printed all double excitations greater than 0.028283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8121 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 | 0.448892 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
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 : 19.3767 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 0.2374 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 99.7626 %
|
||
|
||
||T1||/||T2|| : 0.0488
|
||
|
||
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 | | -0.048725 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.641857 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.274506 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | 0.641860 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | -0.274509 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9885
|
||
|
||
|
||
Printed all single excitations greater than 0.009745
|
||
|
||
|
||
Printed all double excitations greater than 0.199762
|
||
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= 0.581083
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434040 11.810823
|
||
2 0.581083 15.812075
|
||
|
||
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 -7.337102582424800
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
|
||
|
||
||T1||/||T2|| : 7.0002
|
||
|
||
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 | | 0.989950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989950
|
||
|
||
|
||
Printed all double excitations greater than 0.028283
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 2
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 15.8121 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 | 0.448892 |
|
||
| 3 2 1 1 | 2 1 1 1 | 2 1 | (-) 2 | -0.463386 |
|
||
| 3 2 1 1 | 3 1 1 1 | 3 1 | (-) 3 | 0.228387 |
|
||
| 3 2 1 1 | 1 2 1 1 | 1 2 | (-) 5 | -0.463385 |
|
||
| 3 2 1 1 | 2 2 1 1 | 2 2 | (-) 6 | 0.403958 |
|
||
| 3 2 1 1 | 3 2 1 1 | 3 2 | (-) 7 | -0.205822 |
|
||
| 3 2 1 1 | 1 3 1 1 | 1 3 | (-) 9 | 0.228387 |
|
||
| 3 2 1 1 | 2 3 1 1 | 2 3 | (-) 10 | -0.205821 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9916
|
||
|
||
|
||
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= 0.434040
|
||
=====================================================
|
||
(conversion factor used: 1 au = 27.2113957 eV)
|
||
|
||
Excitation no. Hartree eV
|
||
-------------- ------- --
|
||
|
||
1 0.434040 11.810823
|
||
|
||
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 -7.484145893613187
|
||
|
||
|
||
Analysis of the Coupled Cluster Excitation Vector Number : 1
|
||
-------------------------------------------------------------
|
||
|
||
Excitation Energy : 11.8108 eV
|
||
|
||
|
||
CC_PRAM:Overall Contribution of the Different Components
|
||
--------------------------------------------------------
|
||
|
||
|
||
|
||
Single Excitation Contribution : 98.0001 %
|
||
|
||
Double Excitation Contribution (+/-): 0.0000 % / 1.9999 %
|
||
|
||
||T1||/||T2|| : 7.0002
|
||
|
||
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 | | 0.989950 |
|
||
+-----------------------------------------------------------------------------+
|
||
| 4 1 1 1 | 1 1 1 1 | 1 1 | (-) 17 | 0.057058 |
|
||
| 4 1 1 1 | 1 2 1 1 | 1 2 | (-) 18 | -0.079062 |
|
||
| 4 1 1 1 | 1 4 1 1 | 1 4 | (-) 20 | 0.060367 |
|
||
| 4 1 1 1 | 1 6 1 1 | 1 6 | (-) 22 | -0.050072 |
|
||
| 4 1 1 1 | 1 7 1 1 | 1 7 | (-) 23 | 0.059884 |
|
||
+=============================================================================+
|
||
|
||
|
||
Norm of Printed Amplitude Vector : 0.9996
|
||
|
||
|
||
Printed all single excitations greater than 0.989950
|
||
|
||
|
||
Printed all double excitations greater than 0.028283
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* SUMMARY OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
|
||
Total SCF energy: -7.8840454141
|
||
Total MP2 energy: -7.9086029012
|
||
Total CC2 energy: -7.9086649895
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1491726 | 4.05919 | 32739.604 | 96.66 |
|
||
| ^1A1 | 2 | 0.2555837 | 6.95479 | 56094.142 | 97.00 |
|
||
| ^1A1 | 3 | 0.2859902 | 7.78219 | 62767.590 | 96.21 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1296074 | 3.52680 | 28445.528 | 99.52 |
|
||
| ^3A1 | 2 | 0.2255373 | 6.13718 | 49499.724 | 99.35 |
|
||
| ^3A1 | 3 | 0.2856334 | 7.77248 | 62689.284 | 99.10 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1897357 | 5.16297 | 41642.170 | 95.80 |
|
||
| ^1B1 | 2 | 0.2937210 | 7.99255 | 64464.302 | 96.38 |
|
||
| ^1B1 | 3 | 0.4613472 | 12.55390 | 101254.005 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1646348 | 4.47994 | 36133.169 | 99.50 |
|
||
| ^3B1 | 2 | 0.2772640 | 7.54474 | 60852.413 | 99.16 |
|
||
| ^3B1 | 3 | 0.4175853 | 11.36307 | 91649.375 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1897357 | 5.16297 | 41642.170 | 95.80 |
|
||
| ^1B2 | 2 | 0.2937210 | 7.99255 | 64464.302 | 96.38 |
|
||
| ^1B2 | 3 | 0.4613472 | 12.55390 | 101254.005 | 97.05 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1646348 | 4.47994 | 36133.169 | 99.50 |
|
||
| ^3B2 | 2 | 0.2772640 | 7.54474 | 60852.413 | 99.16 |
|
||
| ^3B2 | 3 | 0.4175853 | 11.36307 | 91649.375 | 99.43 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4459552 | 12.13506 | 97875.851 | 95.64 |
|
||
| ^1A2 | 2 | 0.7367748 | 20.04866 | 161703.375 | 0.18 |
|
||
| ^1A2 | 3 | 0.8743978 | 23.79357 | 191908.133 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4429641 | 12.05367 | 97219.388 | 99.43 |
|
||
| ^3A2 | 2 | 0.7362070 | 20.03321 | 161578.764 | 0.00 |
|
||
| ^3A2 | 3 | 0.8743996 | 23.79362 | 191908.537 | 0.00 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7594923744
|
||
2 ^1A1 -7.6530812708
|
||
3 ^1A1 -7.6226748056
|
||
1 ^3A1 -7.7790576275
|
||
2 ^3A1 -7.6831276504
|
||
3 ^3A1 -7.6230315918
|
||
1 ^1B1 -7.7189293026
|
||
2 ^1B1 -7.6149440149
|
||
3 ^1B1 -7.4473177926
|
||
1 ^3B1 -7.7440301581
|
||
2 ^3B1 -7.6314009935
|
||
3 ^3B1 -7.4910797077
|
||
1 ^1B2 -7.7189293026
|
||
2 ^1B2 -7.6149440149
|
||
3 ^1B2 -7.4473177926
|
||
1 ^3B2 -7.7440301581
|
||
2 ^3B2 -7.6314009935
|
||
3 ^3B2 -7.4910797077
|
||
1 ^1A2 -7.4627097937
|
||
2 ^1A2 -7.1718901961
|
||
3 ^1A2 -7.0342671876
|
||
1 ^3A2 -7.4657008615
|
||
2 ^3A2 -7.1724579634
|
||
3 ^3A2 -7.0342653492
|
||
|
||
|
||
Total SCF energy: -7.8840454141
|
||
Total RSTAR energy: -7.9086649895
|
||
Total CCSD energy: -7.9181856547
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1403669 | 3.81958 | 30806.974 | 91.58 |
|
||
| ^1A1 | 2 | 0.2456324 | 6.68400 | 53910.088 | 92.42 |
|
||
| ^1A1 | 3 | 0.2795494 | 7.60693 | 61354.001 | 92.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1274061 | 3.46690 | 27962.409 | 98.79 |
|
||
| ^3A1 | 2 | 0.2214716 | 6.02655 | 48607.404 | 98.40 |
|
||
| ^3A1 | 3 | 0.2787951 | 7.58640 | 61188.459 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 |
|
||
| ^1B1 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 |
|
||
| ^1B1 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 |
|
||
| ^3B1 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 |
|
||
| ^3B1 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 |
|
||
| ^1B2 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 |
|
||
| ^1B2 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 |
|
||
| ^3B2 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 |
|
||
| ^3B2 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4325860 | 11.77127 | 94941.662 | 88.74 |
|
||
| ^1A2 | 2 | 0.6014114 | 16.36524 | 131994.552 | 1.69 |
|
||
| ^1A2 | 3 | 0.7071107 | 19.24146 | 155192.852 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4340398 | 11.81082 | 95260.716 | 98.00 |
|
||
| ^3A2 | 2 | 0.5810831 | 15.81207 | 127532.992 | 0.00 |
|
||
| ^3A2 | 3 | 0.7120793 | 19.37666 | 156283.340 | 0.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7778187514
|
||
2 ^1A1 -7.6725532165
|
||
3 ^1A1 -7.6386362558
|
||
1 ^3A1 -7.7907795437
|
||
2 ^3A1 -7.6967140229
|
||
3 ^3A1 -7.6393905208
|
||
1 ^1B1 -7.7377082666
|
||
2 ^1B1 -7.6321557352
|
||
3 ^1B1 -7.4674570387
|
||
1 ^3B1 -7.7578380616
|
||
2 ^3B1 -7.6467078352
|
||
3 ^3B1 -7.5069973233
|
||
1 ^1B2 -7.7377082666
|
||
2 ^1B2 -7.6321557352
|
||
3 ^1B2 -7.4674570387
|
||
1 ^3B2 -7.7578380616
|
||
2 ^3B2 -7.6467078352
|
||
3 ^3B2 -7.5069973233
|
||
1 ^1A2 -7.4855996098
|
||
2 ^1A2 -7.3167742171
|
||
3 ^1A2 -7.2110749837
|
||
1 ^3A2 -7.4841458911
|
||
2 ^3A2 -7.3371025824
|
||
3 ^3A2 -7.2061063582
|
||
|
||
|
||
Total SCF energy: -7.8840454141
|
||
Total RSTAR energy: -7.9181856547
|
||
Total CC3 energy: -7.9181856584
|
||
|
||
|
||
+=============================================================================+
|
||
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|
||
|(spin, | +------------------------------------------------------------+
|
||
| spat) | | Hartree | eV. | cm-1 | % |
|
||
+=============================================================================+
|
||
| ^1A1 | 1 | 0.1403669 | 3.81958 | 30806.975 | 91.58 |
|
||
| ^1A1 | 2 | 0.2456324 | 6.68400 | 53910.088 | 92.42 |
|
||
| ^1A1 | 3 | 0.2795494 | 7.60693 | 61354.001 | 92.03 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A1 | 1 | 0.1274061 | 3.46690 | 27962.409 | 98.79 |
|
||
| ^3A1 | 2 | 0.2214716 | 6.02655 | 48607.405 | 98.40 |
|
||
| ^3A1 | 3 | 0.2787951 | 7.58640 | 61188.459 | 97.86 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B1 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 |
|
||
| ^1B1 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 |
|
||
| ^1B1 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B1 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 |
|
||
| ^3B1 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 |
|
||
| ^3B1 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1B2 | 1 | 0.1804774 | 4.91104 | 39610.208 | 90.74 |
|
||
| ^1B2 | 2 | 0.2860299 | 7.78327 | 62776.311 | 91.64 |
|
||
| ^1B2 | 3 | 0.4507286 | 12.26495 | 98923.496 | 91.51 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3B2 | 1 | 0.1603476 | 4.36328 | 35192.229 | 98.42 |
|
||
| ^3B2 | 2 | 0.2714778 | 7.38729 | 59582.494 | 98.02 |
|
||
| ^3B2 | 3 | 0.4111883 | 11.18900 | 90245.407 | 98.17 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^1A2 | 1 | 0.4325860 | 11.77127 | 94941.662 | 88.74 |
|
||
| ^1A2 | 2 | 0.6014114 | 16.36524 | 131994.553 | 1.69 |
|
||
| ^1A2 | 3 | 0.7071107 | 19.24146 | 155192.853 | 0.00 |
|
||
+-----------------------------------------------------------------------------+
|
||
| ^3A2 | 1 | 0.4340398 | 11.81082 | 95260.717 | 98.00 |
|
||
| ^3A2 | 2 | 0.5810831 | 15.81207 | 127532.993 | 0.00 |
|
||
| ^3A2 | 3 | 0.7120793 | 19.37666 | 156283.340 | 0.24 |
|
||
+=============================================================================+
|
||
|
||
|
||
Total energies in Hartree:
|
||
1 ^1A1 -7.7778187523
|
||
2 ^1A1 -7.6725532235
|
||
3 ^1A1 -7.6386362572
|
||
1 ^3A1 -7.7907795466
|
||
2 ^3A1 -7.6967140222
|
||
3 ^3A1 -7.6393905237
|
||
1 ^1B1 -7.7377082683
|
||
2 ^1B1 -7.6321557367
|
||
3 ^1B1 -7.4674570404
|
||
1 ^3B1 -7.7578380640
|
||
2 ^3B1 -7.6467078384
|
||
3 ^3B1 -7.5069973256
|
||
1 ^1B2 -7.7377082683
|
||
2 ^1B2 -7.6321557367
|
||
3 ^1B2 -7.4674570404
|
||
1 ^3B2 -7.7578380640
|
||
2 ^3B2 -7.6467078384
|
||
3 ^3B2 -7.5069973256
|
||
1 ^1A2 -7.4855996113
|
||
2 ^1A2 -7.3167742172
|
||
3 ^1A2 -7.2110749837
|
||
1 ^3A2 -7.4841458936
|
||
2 ^3A2 -7.3371025824
|
||
3 ^3A2 -7.2061063582
|
||
|
||
1 a.u. = 27.21138 eV.
|
||
1 a.u. = 219474.62934 cm-1.
|
||
|
||
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
* *
|
||
* *
|
||
* END OF COUPLED CLUSTER CALCULATION *
|
||
* *
|
||
* *
|
||
*******************************************************************************
|
||
*******************************************************************************
|
||
|
||
|
||
CPU and wall time for CC : 112.185 15.897
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:39 2019
|
||
Host name : nazare079.cluster
|
||
|
||
|
||
.-------------------------------------.
|
||
| End of Coupled Cluster Section (CC) |
|
||
`-------------------------------------'
|
||
|
||
Total CPU time used in DALTON: 1 minute 52 seconds
|
||
Total wall time used in DALTON: 15.94 seconds
|
||
|
||
|
||
Date and time (Linux) : Wed Oct 9 17:21:39 2019
|
||
Host name : nazare079.cluster
|